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Chemical ID: 5876892
Chemical ID:
5876892
Name [?]:
N-butyl-2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxo-quinazolin-2-yl]ethyl]-2-phenyl-acetamide
SMILES [?]:
CCCCN(C(C)c1nc2ccccc2c(=O)n1c3ccc(cc3)OCC)C(=O)C(c4ccccc4)Cl
InChi [?]:
InChI=1/C30H32ClN3O3/c1-4-6-20-33(30(36)27(31)22-12-8-7-9-13-22)21(3)28-32-26-15-11-10-14-25(26)29(35)34(28)23-16-18-24(19-17-23)37-5-2/h7-19,21,27H,4-6,20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,7,2,26,3,34,33,35,13,12,32,36,14,11,20,24,21,23,4,6,31,19,22,15,10,30,8,16,28,37,9,5,18,17,29,25/E:(8,9)(12,13)(16,17)(18,19)/rA:37cCCCCNCCCNCCCCCCCONCCCCCCOCCCOCCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s6;d8;s9;s10;d11;s12;d13;d10s14;s15;d16;s8s16;s18;s19;d20;s21;d22;d19s23;s22;s25;s26;s5;d28;s28;s30;s31;d32;s33;d34;d31s35;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32ClN3O3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 14.1364 |
Area: | 745.577 |
Solvation: | -4.50304 |
Coulombic: | -50.6224 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 518.046 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.9 |
LogP (Chemaxon): | 6.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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