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Chemical ID: 5875472
Chemical ID:
5875472
Name [?]:
N-hexyl-N-[1-[3-(4-methoxyphenyl)-4-oxo-quinazolin-2-yl]propyl]-2-methyl-benzamide
SMILES [?]:
CCCCCCN(C(CC)c1nc2ccccc2c(=O)n1c3ccc(cc3)OC)C(=O)c4ccccc4C
InChi [?]:
InChI=1/C32H37N3O3/c1-5-7-8-13-22-34(31(36)26-15-10-9-14-23(26)3)29(6-2)30-33-28-17-12-11-16-27(28)32(37)35(30)24-18-20-25(38-4)21-19-24/h9-12,14-21,29H,5-8,13,22H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,10,38,29,2,9,3,4,35,34,16,15,5,36,33,17,14,23,27,24,26,6,37,22,25,32,18,13,8,11,30,19,12,7,21,31,20,28/E:(18,19)(20,21)/rA:38cCCCCCCNCCCCNCCCCCCCONCCCCCCOCCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s8;d11;s12;s13;d14;s15;d16;d13s17;s18;d19;s11s19;s21;s22;d23;s24;d25;d22s26;s25;s28;s7;d30;s30;s32;d33;s34;d35;d32s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H37N3O3 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.9735 |
Area: | 730.283 |
Solvation: | -4.28359 |
Coulombic: | -50.9463 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 511.655 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 7.4 |
LogP (Chemaxon): | 6.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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