Chemical ID: 5876303

CCCCCCN(C(C)c1nc2ccccc2c(=O)n1c3cccc(c3C)Cl)C(=O)c4ccc(cc4)C
Chemical ID:
5876303
Name [?]:
N-[1-[3-(3-chloro-2-methyl-phenyl)-4-oxo-quinazolin-2-yl]ethyl]-N-hexyl-4-methyl-benzamide
SMILES [?]:
CCCCCCN(C(C)c1nc2ccccc2c(=O)n1c3cccc(c3C)Cl)C(=O)c4ccc(cc4)C
InChi [?]:
InChI=1/C31H34ClN3O2/c1-5-6-7-10-20-34(30(36)24-18-16-21(2)17-19-24)23(4)29-33-27-14-9-8-12-25(27)31(37)35(29)28-15-11-13-26(32)22(28)3/h8-9,11-19,23H,5-7,10,20H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,37,27,9,2,3,4,15,14,5,23,16,24,13,22,33,35,32,36,6,34,26,8,31,17,25,12,21,10,29,18,28,11,7,20,30,19/E:(16,17)(18,19)/rA:37cCCCCCCNCCCNCCCCCCCONCCCCCCCClCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s8;d10;s11;s12;d13;s14;d15;d12s16;s17;d18;s10s18;s20;s21;d22;s23;d24;d21s25;s26;s25;s7;d29;s29;s31;d32;s33;d34;d31s35;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H34ClN3O2
All Atoms:37
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:15.945
Area:745.168
Solvation:-2.68419
Coulombic:-44.8583
Bond Count [?]
All:40
Single:28
Double:12
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:516.073
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:7.97
LogP (Chemaxon):7.47

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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