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Chemical ID: 5875149
Chemical ID:
5875149
Name [?]:
N-butyl-4-methyl-N-[1-[3-(m-tolyl)-4-oxo-quinazolin-2-yl]ethyl]benzamide
SMILES [?]:
CCCCN(C(C)c1nc2ccccc2c(=O)n1c3cccc(c3)C)C(=O)c4ccc(cc4)C
InChi [?]:
InChI=1/C29H31N3O2/c1-5-6-18-31(28(33)23-16-14-20(2)15-17-23)22(4)27-30-26-13-8-7-12-25(26)29(34)32(27)24-11-9-10-21(3)19-24/h7-17,19,22H,5-6,18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,34,25,7,2,3,13,12,21,22,20,14,11,30,32,29,33,4,24,31,23,6,28,19,15,10,8,26,16,9,5,18,27,17/E:(14,15)(16,17)/rA:34cCCCCNCCCNCCCCCCCONCCCCCCCCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s6;d8;s9;s10;d11;s12;d13;d10s14;s15;d16;s8s16;s18;s19;d20;s21;d22;d19s23;s23;s5;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H31N3O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.1095 |
Area: | 675.058 |
Solvation: | -2.76692 |
Coulombic: | -43.9974 |
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: | 6.42 |
LogP (Chemaxon): | 6.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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