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Chemical ID: 5875566
Chemical ID:
5875566
Name [?]:
3,4-dichloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxo-quinazolin-2-yl]ethyl]-N-isobutyl-benzamide
SMILES [?]:
Cc1ccc(cc1C)n2c(=O)c3ccccc3nc2C(C)N(CC(C)C)C(=O)c4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C29H29Cl2N3O2/c1-17(2)16-33(28(35)21-11-13-24(30)25(31)15-21)20(5)27-32-26-9-7-6-8-23(26)29(36)34(27)22-12-10-18(3)19(4)14-22/h6-15,17,20H,16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:25,26,1,8,21,14,15,13,16,3,30,4,31,6,34,23,24,2,7,20,29,5,12,32,33,17,19,27,10,36,35,18,22,9,28,11/E:(1,2)/rA:36cCCCCCCCCNCOCCCCCCNCCCNCCCCCOCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s9d18;s19;s20;s20;s22;s23;s24;s24;s22;d27;s27;s29;d30;s31;d32;d29s33;s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H29Cl2N3O2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.4429 |
Area: | 690.393 |
Solvation: | -2.81698 |
Coulombic: | -43.7423 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 522.465 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.39 |
LogP (Chemaxon): | 7.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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