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Chemical ID: 6004884
Chemical ID:
6004884
Name [?]:
N-allyl-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-4-pentyl-benzamide
SMILES [?]:
CCCCCc1ccc(cc1)C(=O)N(CC=C)CC(=O)Nc2cc(on2)C
InChi [?]:
InChI=1/C21H27N3O3/c1-4-6-7-8-17-9-11-18(12-10-17)21(26)24(13-5-2)15-20(25)22-19-14-16(3)27-23-19/h5,9-12,14H,2,4,6-8,13,15H2,1,3H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,17,27,2,16,3,4,5,7,11,8,10,15,23,18,24,6,9,22,19,12,21,26,14,20,13,25/E:(9,10)(11,12)/rA:27nCCCCCCCCCCCCONCCCCCONCCCONC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s14;s18;d19;s19;s21;s22;d23;s24;d22s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.075 |
Area: | 635.357 |
Solvation: | -3.80889 |
Coulombic: | -44.6178 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 369.457 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.81 |
LogP (Chemaxon): | 4.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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