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Chemical ID: 5876053
Chemical ID:
5876053
Name [?]:
4-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxo-quinazolin-2-yl]ethyl]-N-(2-methoxyethyl)benzamide
SMILES [?]:
CCCCc1ccc(cc1)C(=O)N(CCOC)C(C)c2nc3ccccc3c(=O)n2c4ccc(cc4C)C
InChi [?]:
InChI=1/C32H37N3O3/c1-6-7-10-25-14-16-26(17-15-25)31(36)34(19-20-38-5)24(4)30-33-28-12-9-8-11-27(28)32(37)35(30)29-18-13-22(2)21-23(29)3/h8-9,11-18,21,24H,6-7,10,19-20H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,38,37,19,17,2,3,25,24,4,26,23,33,6,10,7,9,32,14,15,35,34,36,18,5,8,27,22,31,20,11,28,21,13,30,12,29,16/E:(14,15)(16,17)/rA:38cCCCCCCCCCCCONCCOCCCCNCCCCCCCONCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s16;s13;s18;s18;d20;s21;s22;d23;s24;d25;d22s26;s27;d28;s20s28;s30;s31;d32;s33;d34;d31s35;s36;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H37N3O3 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.8942 |
Area: | 702.453 |
Solvation: | -3.66713 |
Coulombic: | -51.6187 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 511.655 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.71 |
LogP (Chemaxon): | 6.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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