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Chemical ID: 5877624
Chemical ID:
5877624
Name [?]:
N-[1-[3-(2-ethoxyphenyl)-4-oxo-quinazolin-2-yl]ethyl]-N-ethyl-3-phenyl-prop-2-enamide
SMILES [?]:
CCN(C(C)c1nc2ccccc2c(=O)n1c3ccccc3OCC)C(=O)C=Cc4ccccc4
InChi [?]:
InChI=1/C29H29N3O3/c1-4-31(27(33)20-19-22-13-7-6-8-14-22)21(3)28-30-24-16-10-9-15-23(24)29(34)32(28)25-17-11-12-18-26(25)35-5-2/h6-21H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,5,2,24,33,32,34,11,10,19,20,31,35,12,9,18,21,29,28,4,30,13,8,17,22,26,6,14,7,3,16,27,15,23/E:(7,8)(13,14)/rA:35cCCNCCCNCCCCCCCONCCCCCCOCCCOCCCCCCCC/rB:s1;s2;s3;s4;s4;d6;s7;s8;d9;s10;d11;d8s12;s13;d14;s6s14;s16;s17;d18;s19;d20;d17s21;s22;s23;s24;s3;d26;s26;w28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H29N3O3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.448 |
Area: | 639.362 |
Solvation: | -4.53607 |
Coulombic: | -49.6987 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 467.559 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.23 |
LogP (Chemaxon): | 5.04 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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