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Chemical ID: 5877937
Chemical ID:
5877937
Name [?]:
N-benzyl-N-[1-[3-(4-ethylphenyl)-4-oxo-quinazolin-2-yl]propyl]-2-methyl-benzamide
SMILES [?]:
CCc1ccc(cc1)n2c(=O)c3ccccc3nc2C(CC)N(Cc4ccccc4)C(=O)c5ccccc5C
InChi [?]:
InChI=1/C34H33N3O2/c1-4-25-19-21-27(22-20-25)37-32(35-30-18-12-11-17-29(30)34(37)39)31(5-2)36(23-26-14-7-6-8-15-26)33(38)28-16-10-9-13-24(28)3/h6-22,31H,4-5,23H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,39,2,21,28,27,29,36,35,14,15,37,26,30,34,13,16,4,8,5,7,24,38,3,25,6,33,12,17,20,19,31,10,18,23,9,32,11/E:(7,8)(14,15)(19,20)(21,22)/rA:39cCCCCCCCCNCOCCCCCCNCCCCNCCCCCCCCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s9d18;s19;s20;s21;s20;s23;s24;s25;d26;s27;d28;d25s29;s23;d31;s31;s33;d34;s35;d36;d33s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C34H33N3O2 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.9726 |
Area: | 693.994 |
Solvation: | -3.37722 |
Coulombic: | -44.8869 |
Bond Count [?]
All: | 43 |
Single: | 28 |
Double: | 15 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 515.645 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.6 |
LogP (Chemaxon): | 7.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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