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Chemical ID: 5875459
Chemical ID:
5875459
Name [?]:
N-isobutyl-N-[1-[3-(4-methoxyphenyl)-4-oxo-quinazolin-2-yl]propyl]pentanamide
SMILES [?]:
CCCCC(=O)N(CC(C)C)C(CC)c1nc2ccccc2c(=O)n1c3ccc(cc3)OC
InChi [?]:
InChI=1/C27H35N3O3/c1-6-8-13-25(31)29(18-19(3)4)24(7-2)26-28-23-12-10-9-11-22(23)27(32)30(26)20-14-16-21(33-5)17-15-20/h9-12,14-17,19,24H,6-8,13,18H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,14,10,11,33,2,13,3,20,19,21,18,4,27,31,28,30,8,9,26,29,22,17,12,5,15,23,16,7,25,6,24,32/E:(3,4)(14,15)(16,17)/rA:33cCCCCCONCCCCCCCCNCCCCCCCONCCCCCCOC/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;s9;s7;s12;s13;s12;d15;s16;s17;d18;s19;d20;d17s21;s22;d23;s15s23;s25;s26;d27;s28;d29;d26s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H35N3O3 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9802 |
Area: | 632.336 |
Solvation: | -3.82816 |
Coulombic: | -48.1099 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 449.585 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.22 |
LogP (Chemaxon): | 5.14 |
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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