Chemical ID: 5878221

CCCCc1ccc(cc1)C(=O)N(C)C(C)c2nc3ccccc3c(=O)n2c4cc(ccc4OC)C
Chemical ID:
5878221
Name [?]:
4-butyl-N-[1-[3-(2-methoxy-5-methyl-phenyl)-4-oxo-quinazolin-2-yl]ethyl]-N-methyl-benzamide
SMILES [?]:
CCCCc1ccc(cc1)C(=O)N(C)C(C)c2nc3ccccc3c(=O)n2c4cc(ccc4OC)C
InChi [?]:
InChI=1/C30H33N3O3/c1-6-7-10-22-14-16-23(17-15-22)29(34)32(4)21(3)28-31-25-12-9-8-11-24(25)30(35)33(28)26-19-20(2)13-18-27(26)36-5/h8-9,11-19,21H,6-7,10H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,36,16,14,35,2,3,22,21,4,23,20,31,6,10,7,9,32,29,30,15,5,8,24,19,28,33,17,11,25,18,13,27,12,26,34/E:(14,15)(16,17)/rA:36cCCCCCCCCCCCONCCCCNCCCCCCCONCCCCCCOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s13;s15;s15;d17;s18;s19;d20;s21;d22;d19s23;s24;d25;s17s25;s27;s28;d29;s30;d31;d28s32;s33;s34;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H33N3O3
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:13.6458
Area:713.319
Solvation:-4.18715
Coulombic:-50.5236
Bond Count [?]
All:39
Single:27
Double:12
Rotors:9
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:483.601
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:6.59
LogP (Chemaxon):5.89

Name Annotations

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Descriptor Annotations

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