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Chemical ID: 5876138
Chemical ID:
5876138
Name [?]:
N-[1-[7-chloro-4-oxo-3-(p-tolyl)quinazolin-2-yl]ethyl]-N,4-diethyl-benzamide
SMILES [?]:
CCc1ccc(cc1)C(=O)N(CC)C(C)c2nc3cc(ccc3c(=O)n2c4ccc(cc4)C)Cl
InChi [?]:
InChI=1/C28H28ClN3O2/c1-5-20-9-11-21(12-10-20)27(33)31(6-2)19(4)26-30-25-17-22(29)13-16-24(25)28(34)32(26)23-14-7-18(3)8-15-23/h7-17,19H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,13,33,15,2,12,29,31,4,8,5,7,21,28,32,22,19,30,14,3,6,20,27,23,18,16,9,24,34,17,11,26,10,25/E:(7,8)(9,10)(11,12)(14,15)/rA:34cCCCCCCCCCONCCCCCNCCCCCCCONCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s11;s14;s14;d16;s17;s18;d19;s20;d21;d18s22;s23;d24;s16s24;s26;s27;d28;s29;d30;d27s31;s30;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28ClN3O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.2463 |
Area: | 680.708 |
Solvation: | -2.77145 |
Coulombic: | -43.0145 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 473.994 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.58 |
LogP (Chemaxon): | 6.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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