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Chemical ID: 5874905
Chemical ID:
5874905
Name [?]:
4-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxo-quinazolin-2-yl]propyl]-N-pentyl-benzamide
SMILES [?]:
CCCCCN(C(CC)c1nc2ccccc2c(=O)n1c3ccc(cc3)OCC)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C31H34ClN3O3/c1-4-7-10-21-34(30(36)22-13-15-23(32)16-14-22)28(5-2)29-33-27-12-9-8-11-26(27)31(37)35(29)24-17-19-25(20-18-24)38-6-3/h8-9,11-20,28H,4-7,10,21H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,9,29,2,8,28,3,15,14,4,16,13,33,37,34,36,22,26,23,25,5,32,35,21,24,17,12,7,10,30,18,38,11,6,20,31,19,27/E:(13,14)(15,16)(17,18)(19,20)/rA:38cCCCCCNCCCCNCCCCCCCONCCCCCCOCCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;s8;s7;d10;s11;s12;d13;s14;d15;d12s16;s17;d18;s10s18;s20;s21;d22;s23;d24;d21s25;s24;s27;s28;s6;d30;s30;s32;d33;s34;d35;d32s36;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H34ClN3O3 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.1229 |
Area: | 766.071 |
Solvation: | -4.02885 |
Coulombic: | -51.4247 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 532.073 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 7.43 |
LogP (Chemaxon): | 6.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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