Chemical ID: 5876892

CCCCN(C(C)c1nc2ccccc2c(=O)n1c3ccc(cc3)OCC)C(=O)C(c4ccccc4)Cl
Chemical ID:
5876892
Name [?]:
N-butyl-2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxo-quinazolin-2-yl]ethyl]-2-phenyl-acetamide
SMILES [?]:
CCCCN(C(C)c1nc2ccccc2c(=O)n1c3ccc(cc3)OCC)C(=O)C(c4ccccc4)Cl
InChi [?]:
InChI=1/C30H32ClN3O3/c1-4-6-20-33(30(36)27(31)22-12-8-7-9-13-22)21(3)28-32-26-15-11-10-14-25(26)29(35)34(28)23-16-18-24(19-17-23)37-5-2/h7-19,21,27H,4-6,20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,7,2,26,3,34,33,35,13,12,32,36,14,11,20,24,21,23,4,6,31,19,22,15,10,30,8,16,28,37,9,5,18,17,29,25/E:(8,9)(12,13)(16,17)(18,19)/rA:37cCCCCNCCCNCCCCCCCONCCCCCCOCCCOCCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s6;d8;s9;s10;d11;s12;d13;d10s14;s15;d16;s8s16;s18;s19;d20;s21;d22;d19s23;s22;s25;s26;s5;d28;s28;s30;s31;d32;s33;d34;d31s35;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H32ClN3O3
All Atoms:37
Heavy Atoms:37
Chiral Atoms:2
ZAP Information [?]
Total:14.1364
Area:745.577
Solvation:-4.50304
Coulombic:-50.6224
Bond Count [?]
All:40
Single:28
Double:12
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:518.046
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.9
LogP (Chemaxon):6.15

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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