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Chemical ID: 5876303
Chemical ID:
5876303
Name [?]:
N-[1-[3-(3-chloro-2-methyl-phenyl)-4-oxo-quinazolin-2-yl]ethyl]-N-hexyl-4-methyl-benzamide
SMILES [?]:
CCCCCCN(C(C)c1nc2ccccc2c(=O)n1c3cccc(c3C)Cl)C(=O)c4ccc(cc4)C
InChi [?]:
InChI=1/C31H34ClN3O2/c1-5-6-7-10-20-34(30(36)24-18-16-21(2)17-19-24)23(4)29-33-27-14-9-8-12-25(27)31(37)35(29)28-15-11-13-26(32)22(28)3/h8-9,11-19,23H,5-7,10,20H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,37,27,9,2,3,4,15,14,5,23,16,24,13,22,33,35,32,36,6,34,26,8,31,17,25,12,21,10,29,18,28,11,7,20,30,19/E:(16,17)(18,19)/rA:37cCCCCCCNCCCNCCCCCCCONCCCCCCCClCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s8;d10;s11;s12;d13;s14;d15;d12s16;s17;d18;s10s18;s20;s21;d22;s23;d24;d21s25;s26;s25;s7;d29;s29;s31;d32;s33;d34;d31s35;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H34ClN3O2 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.945 |
Area: | 745.168 |
Solvation: | -2.68419 |
Coulombic: | -44.8583 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 516.073 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.97 |
LogP (Chemaxon): | 7.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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