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Chemical ID: 5875123
Chemical ID:
5875123
Name [?]:
N-[1-[3-(o-tolyl)-4-oxo-quinazolin-2-yl]ethyl]-4-pentyl-N-propyl-benzamide
SMILES [?]:
CCCCCc1ccc(cc1)C(=O)N(CCC)C(C)c2nc3ccccc3c(=O)n2c4ccccc4C
InChi [?]:
InChI=1/C32H37N3O2/c1-5-7-8-14-25-18-20-26(21-19-25)31(36)34(22-6-2)24(4)30-33-28-16-11-10-15-27(28)32(37)35(30)29-17-12-9-13-23(29)3/h9-13,15-21,24H,5-8,14,22H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,17,37,19,2,16,3,4,34,25,24,33,35,5,26,23,32,7,11,8,10,15,36,18,6,9,27,22,31,20,12,28,21,14,30,13,29/E:(18,19)(20,21)/rA:37cCCCCCCCCCCCCONCCCCCCNCCCCCCCONCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;s16;s14;s18;s18;d20;s21;s22;d23;s24;d25;d22s26;s27;d28;s20s28;s30;s31;d32;s33;d34;d31s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H37N3O2 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.8679 |
Area: | 706.553 |
Solvation: | -2.7959 |
Coulombic: | -44.8099 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 495.655 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.81 |
LogP (Chemaxon): | 7.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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