Chemical ID: 5875017

CCC(c1ccccc1)C(=O)N(CC)C(C)c2nc3ccccc3c(=O)n2c4ccc(cc4)C
Chemical ID:
5875017
Name [?]:
N-ethyl-N-[1-[4-oxo-3-(p-tolyl)quinazolin-2-yl]ethyl]-2-phenyl-butanamide
SMILES [?]:
CCC(c1ccccc1)C(=O)N(CC)C(C)c2nc3ccccc3c(=O)n2c4ccc(cc4)C
InChi [?]:
InChI=1/C29H31N3O2/c1-5-24(22-12-8-7-9-13-22)28(33)31(6-2)21(4)27-30-26-15-11-10-14-25(26)29(34)32(27)23-18-16-20(3)17-19-23/h7-19,21,24H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,14,34,16,2,13,7,6,8,22,21,5,9,23,20,30,32,29,33,31,15,4,28,3,24,19,17,10,25,18,12,27,11,26/E:(8,9)(12,13)(16,17)(18,19)/rA:34cCCCCCCCCCCONCCCCCNCCCCCCCONCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;s12;s13;s12;s15;s15;d17;s18;s19;d20;s21;d22;d19s23;s24;d25;s17s25;s27;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H31N3O2
All Atoms:34
Heavy Atoms:34
Chiral Atoms:2
ZAP Information [?]
Total:13.3
Area:655.215
Solvation:-3.08038
Coulombic:-42.9145
Bond Count [?]
All:37
Single:25
Double:12
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:453.575
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:5.65
LogP (Chemaxon):5.9

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Experimental Annotations

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Descriptor Annotations

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