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Chemical ID: 5876765
Chemical ID:
5876765
Name [?]:
N-[1-[3-(2-ethylphenyl)-4-oxo-quinazolin-2-yl]ethyl]-3-methoxy-N-propyl-benzamide
SMILES [?]:
CCCN(C(C)c1nc2ccccc2c(=O)n1c3ccccc3CC)C(=O)c4cccc(c4)OC
InChi [?]:
InChI=1/C29H31N3O3/c1-5-18-31(28(33)22-13-11-14-23(19-22)35-4)20(3)27-30-25-16-9-8-15-24(25)29(34)32(27)26-17-10-7-12-21(26)6-2/h7-17,19-20H,5-6,18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,25,6,35,2,24,21,12,11,20,30,22,29,31,13,10,19,3,33,5,23,28,32,14,9,18,7,26,15,8,4,17,27,16,34/rA:35cCCCNCCCNCCCCCCCONCCCCCCCCCOCCCCCCOC/rB:s1;s2;s3;s4;s5;s5;d7;s8;s9;d10;s11;d12;d9s13;s14;d15;s7s15;s17;s18;d19;s20;d21;d18s22;s23;s24;s4;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H31N3O3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6131 |
Area: | 665.273 |
Solvation: | -4.01876 |
Coulombic: | -50.4015 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 469.575 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.58 |
LogP (Chemaxon): | 5.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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