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Chemical ID: 5875573
Chemical ID:
5875573
Name [?]:
2-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxo-quinazolin-2-yl]ethyl]-N-isopentyl-benzamide
SMILES [?]:
Cc1ccc(cc1C)n2c(=O)c3ccccc3nc2C(C)N(CCC(C)C)C(=O)c4ccccc4Cl
InChi [?]:
InChI=1/C30H32ClN3O2/c1-19(2)16-17-33(29(35)24-10-6-8-12-26(24)31)22(5)28-32-27-13-9-7-11-25(27)30(36)34(28)23-15-14-20(3)21(4)18-23/h6-15,18-19,22H,16-17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:26,27,1,8,21,32,14,33,15,31,13,34,16,3,4,24,23,6,25,2,7,20,5,30,12,35,17,19,28,10,36,18,22,9,29,11/E:(1,2)/rA:36cCCCCCCCCNCOCCCCCCNCCCNCCCCCCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s9d18;s19;s20;s20;s22;s23;s24;s25;s25;s22;d28;s28;s30;d31;s32;d33;d30s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32ClN3O2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.8539 |
Area: | 672.773 |
Solvation: | -2.96547 |
Coulombic: | -43.832 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 502.047 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.55 |
LogP (Chemaxon): | 7.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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