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Chemical ID: 6005175
Chemical ID:
6005175
Name [?]:
4-butyl-N-(3-methoxypropyl)-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]benzamide
SMILES [?]:
CCCCc1ccc(cc1)C(=O)N(CCCOC)CC(=O)Nc2cc(on2)C
InChi [?]:
InChI=1/C21H29N3O4/c1-4-5-7-17-8-10-18(11-9-17)21(26)24(12-6-13-27-3)15-20(25)22-19-14-16(2)28-23-19/h8-11,14H,4-7,12-13,15H2,1-3H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,28,18,2,3,15,4,6,10,7,9,14,16,24,19,25,5,8,23,20,11,22,27,13,21,12,17,26/E:(8,9)(10,11)/rA:28nCCCCCCCCCCCONCCCOCCCONCCCONC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s16;s17;s13;s19;d20;s20;s22;s23;d24;s25;d23s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H29N3O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9778 |
Area: | 658.33 |
Solvation: | -5.48045 |
Coulombic: | -50.0359 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 387.473 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.8 |
LogP (Chemaxon): | 3.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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