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Chemical ID: 6007712
Chemical ID:
6007712
Name [?]:
N-isobutyl-N-(isoxazol-3-ylcarbamoylmethyl)-4-pentyl-benzamide
SMILES [?]:
CCCCCc1ccc(cc1)C(=O)N(CC(C)C)CC(=O)Nc2ccon2
InChi [?]:
InChI=1/C21H29N3O3/c1-4-5-6-7-17-8-10-18(11-9-17)21(26)24(14-16(2)3)15-20(25)22-19-12-13-27-23-19/h8-13,16H,4-7,14-15H2,1-3H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,17,18,2,3,4,5,7,11,8,10,24,25,15,19,16,6,9,23,20,12,22,27,14,21,13,26/E:(2,3)(8,9)(10,11)/rA:27nCCCCCCCCCCCCONCCCCCCONCCCON/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;s16;s16;s14;s19;d20;s20;s22;s23;d24;s25;d23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H29N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.675 |
Area: | 627.253 |
Solvation: | -4.00629 |
Coulombic: | -43.2223 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 371.473 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.04 |
LogP (Chemaxon): | 4.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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