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Chemical ID: 5875502
Chemical ID:
5875502
Name [?]:
2-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxo-quinazolin-2-yl]propyl]-N-propyl-benzamide
SMILES [?]:
CCCN(C(CC)c1nc2ccccc2c(=O)n1c3ccc(c(c3)C)C)C(=O)c4ccccc4Cl
InChi [?]:
InChI=1/C29H30ClN3O2/c1-5-17-32(28(34)22-11-7-9-13-24(22)30)26(6-2)27-31-25-14-10-8-12-23(25)29(35)33(27)21-16-15-19(3)20(4)18-21/h7-16,18,26H,5-6,17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,7,26,25,2,6,31,13,32,12,30,14,33,11,21,20,3,24,22,23,19,29,15,34,10,5,8,27,16,35,9,4,18,28,17/rA:35cCCCNCCCCNCCCCCCCONCCCCCCCCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s5;d8;s9;s10;d11;s12;d13;d10s14;s15;d16;s8s16;s18;s19;d20;s21;d22;d19s23;s23;s22;s4;d27;s27;s29;d30;s31;d32;d29s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30ClN3O2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.5657 |
Area: | 661.4 |
Solvation: | -2.96935 |
Coulombic: | -43.7324 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 488.02 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.83 |
LogP (Chemaxon): | 6.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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