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Chemical ID: 5876893
Chemical ID:
5876893
Name [?]:
N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxo-quinazolin-2-yl]ethyl]-3-phenyl-prop-2-enamide
SMILES [?]:
CCCCN(C(C)c1nc2ccccc2c(=O)n1c3ccc(cc3)OCC)C(=O)C=Cc4ccccc4
InChi [?]:
InChI=1/C31H33N3O3/c1-4-6-22-33(29(35)21-16-24-12-8-7-9-13-24)23(3)30-32-28-15-11-10-14-27(28)31(36)34(30)25-17-19-26(20-18-25)37-5-2/h7-21,23H,4-6,22H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,7,2,26,3,35,34,36,13,12,33,37,14,11,31,20,24,21,23,30,4,6,32,19,22,15,10,28,8,16,9,5,18,29,17,25/E:(8,9)(12,13)(17,18)(19,20)/rA:37cCCCCNCCCNCCCCCCCONCCCCCCOCCCOCCCCCCCC/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;w30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H33N3O3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.964 |
Area: | 702.751 |
Solvation: | -4.60482 |
Coulombic: | -49.9124 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 495.612 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.16 |
LogP (Chemaxon): | 5.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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