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Chemical ID: 5875006
Chemical ID:
5875006
Name [?]:
N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxo-quinazolin-2-yl]ethyl]-N-phenethyl-pentanamide
SMILES [?]:
CCCCC(=O)N(CCc1ccccc1)C(C)c2nc3cc(ccc3c(=O)n2c4ccc(cc4)OC)Cl
InChi [?]:
InChI=1/C30H32ClN3O3/c1-4-5-11-28(35)33(19-18-22-9-7-6-8-10-22)21(2)29-32-27-20-23(31)12-17-26(27)30(36)34(29)24-13-15-25(37-3)16-14-24/h6-10,12-17,20-21H,4-5,11,18-19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,17,36,2,3,13,12,14,11,15,4,23,30,34,31,33,24,9,8,21,16,10,22,29,32,25,20,5,18,26,37,19,7,28,6,27,35/E:(7,8)(9,10)(13,14)(15,16)/rA:37cCCCCCONCCCCCCCCCCCNCCCCCCCONCCCCCCOCCl/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s7;s16;s16;d18;s19;s20;d21;s22;d23;d20s24;s25;d26;s18s26;s28;s29;d30;s31;d32;d29s33;s32;s35;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32ClN3O3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.405 |
Area: | 761.28 |
Solvation: | -4.62702 |
Coulombic: | -48.3069 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 518.046 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.28 |
LogP (Chemaxon): | 6.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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