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Chemical ID: 6004902
Chemical ID:
6004902
Name [?]:
N-isopropyl-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-4-pentyl-benzamide
SMILES [?]:
CCCCCc1ccc(cc1)C(=O)N(CC(=O)Nc2cc(on2)C)C(C)C
InChi [?]:
InChI=1/C21H29N3O3/c1-5-6-7-8-17-9-11-18(12-10-17)21(26)24(15(2)3)14-20(25)22-19-13-16(4)27-23-19/h9-13,15H,5-8,14H2,1-4H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,26,27,24,2,3,4,5,7,11,8,10,20,15,25,21,6,9,19,16,12,18,23,14,17,13,22/E:(2,3)(9,10)(11,12)/rA:27nCCCCCCCCCCCCONCCONCCCONCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s16;s18;s19;d20;s21;d19s22;s21;s14;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H29N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8469 |
Area: | 620.0 |
Solvation: | -3.65305 |
Coulombic: | -43.284 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 371.473 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.08 |
LogP (Chemaxon): | 4.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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