Chemical ID: 5874852

CCCN(C(C)c1nc2ccccc2c(=O)n1c3cccc(c3)Cl)C(=O)c4ccc(cc4)C
Chemical ID:
5874852
Name [?]:
N-[1-[3-(3-chlorophenyl)-4-oxo-quinazolin-2-yl]ethyl]-4-methyl-N-propyl-benzamide
SMILES [?]:
CCCN(C(C)c1nc2ccccc2c(=O)n1c3cccc(c3)Cl)C(=O)c4ccc(cc4)C
InChi [?]:
InChI=1/C27H26ClN3O2/c1-4-16-30(26(32)20-14-12-18(2)13-15-20)19(3)25-29-24-11-6-5-10-23(24)27(33)31(25)22-9-7-8-21(28)17-22/h5-15,17,19H,4,16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,33,6,2,12,11,20,21,19,13,10,29,31,28,32,3,23,30,5,27,22,18,14,9,7,25,15,24,8,4,17,26,16/E:(12,13)(14,15)/rA:33cCCCNCCCNCCCCCCCONCCCCCCClCOCCCCCCC/rB:s1;s2;s3;s4;s5;s5;d7;s8;s9;d10;s11;d12;d9s13;s14;d15;s7s15;s17;s18;d19;s20;d21;d18s22;s22;s4;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H26ClN3O2
All Atoms:33
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:13.8384
Area:658.076
Solvation:-2.6135
Coulombic:-44.0085
Bond Count [?]
All:36
Single:24
Double:12
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:459.967
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:6.04
LogP (Chemaxon):5.81

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Descriptor Annotations

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