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Chemical ID: 5874822
Chemical ID:
5874822
Name [?]:
N-[1-[3-(4-methoxyphenyl)-4-oxo-quinazolin-2-yl]ethyl]-N-pentyl-3-phenyl-prop-2-enamide
SMILES [?]:
CCCCCN(C(C)c1nc2ccccc2c(=O)n1c3ccc(cc3)OC)C(=O)C=Cc4ccccc4
InChi [?]:
InChI=1/C31H33N3O3/c1-4-5-11-22-33(29(35)21-16-24-12-7-6-8-13-24)23(2)30-32-28-15-10-9-14-27(28)31(36)34(30)25-17-19-26(37-3)20-18-25/h6-10,12-21,23H,4-5,11,22H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,27,2,3,35,34,36,14,13,4,33,37,15,12,31,21,25,22,24,30,5,7,32,20,23,16,11,28,9,17,10,6,19,29,18,26/E:(7,8)(12,13)(17,18)(19,20)/rA:37cCCCCCNCCCNCCCCCCCONCCCCCCOCCOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s7;d9;s10;s11;d12;s13;d14;d11s15;s16;d17;s9s17;s19;s20;d21;s22;d23;d20s24;s23;s26;s6;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: | 12.8485 |
Area: | 701.219 |
Solvation: | -4.68195 |
Coulombic: | -49.9594 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 495.612 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.3 |
LogP (Chemaxon): | 5.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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