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Chemical ID: 5874415
Chemical ID:
5874415
Name [?]:
N-[1-[3-(4-chlorophenyl)-4-oxo-quinazolin-2-yl]propyl]-3-methoxy-N-propyl-benzamide
SMILES [?]:
CCCN(C(CC)c1nc2ccccc2c(=O)n1c3ccc(cc3)Cl)C(=O)c4cccc(c4)OC
InChi [?]:
InChI=1/C28H28ClN3O3/c1-4-17-31(27(33)19-9-8-10-22(18-19)35-3)25(5-2)26-30-24-12-7-6-11-23(24)28(34)32(26)21-15-13-20(29)14-16-21/h6-16,18,25H,4-5,17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,7,35,2,6,13,12,30,29,31,14,11,21,23,20,24,3,33,28,22,19,32,15,10,5,8,26,16,25,9,4,18,27,17,34/E:(13,14)(15,16)/rA:35cCCCNCCCCNCCCCCCCONCCCCCCClCOCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s5;d8;s9;s10;d11;s12;d13;d10s14;s15;d16;s8s16;s18;s19;d20;s21;d22;d19s23;s22;s4;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28ClN3O3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.0685 |
Area: | 686.359 |
Solvation: | -4.09042 |
Coulombic: | -50.5365 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 489.993 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.87 |
LogP (Chemaxon): | 5.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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