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Chemical ID: 6005245
Chemical ID:
6005245
Name [?]:
N-(2-diethylaminoethyl)-3,5-dimethoxy-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]benzamide
SMILES [?]:
CCN(CC)CCN(CC(=O)Nc1cc(on1)C)C(=O)c2cc(cc(c2)OC)OC
InChi [?]:
InChI=1/C21H30N4O5/c1-6-24(7-2)8-9-25(14-20(26)22-19-10-15(3)30-23-19)21(27)16-11-17(28-4)13-18(12-16)29-5/h10-13H,6-9,14H2,1-5H3,(H,22,23,26)
InChi Info:
AuxInfo=1/1/N:1,5,18,28,30,2,4,6,7,14,26,22,24,9,15,21,25,23,13,10,19,12,17,3,8,11,20,27,29,16/E:(1,2)(4,5)(6,7)(11,12)(17,18)(28,29)/rA:30nCCNCCCCNCCONCCCONCCOCCCCCCOCOC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d13s16;s15;s8;d19;s19;s21;d22;s23;d24;d21s25;s25;s27;s23;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H30N4O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.8551 |
Area: | 611.445 |
Solvation: | -6.43102 |
Coulombic: | -58.4095 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 418.487 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.12 |
LogP (Chemaxon): | 1.36 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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