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Chemical ID: 5877915
Chemical ID:
5877915
Name [?]:
N-[1-[3-(4-ethylphenyl)-4-oxo-quinazolin-2-yl]propyl]-N-(2-furylmethyl)-2-methyl-benzamide
SMILES [?]:
CCc1ccc(cc1)n2c(=O)c3ccccc3nc2C(CC)N(Cc4ccco4)C(=O)c5ccccc5C
InChi [?]:
InChI=1/C32H31N3O3/c1-4-23-16-18-24(19-17-23)35-30(33-28-15-9-8-14-27(28)32(35)37)29(5-2)34(21-25-12-10-20-38-25)31(36)26-13-7-6-11-22(26)3/h6-20,29H,4-5,21H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,38,2,21,35,34,14,15,27,36,26,33,13,16,4,8,5,7,28,24,37,3,6,25,32,12,17,20,19,30,10,18,23,9,31,11,29/E:(16,17)(18,19)/rA:38cCCCCCCCCNCOCCCCCCNCCCCNCCCCCOCOCCCCCCC/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;d25;s26;d27;s25s28;s23;d30;s30;s32;d33;s34;d35;d32s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H31N3O3 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.5752 |
Area: | 696.243 |
Solvation: | -3.83091 |
Coulombic: | -50.68 |
Bond Count [?]
All: | 42 |
Single: | 28 |
Double: | 14 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 505.607 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.3 |
LogP (Chemaxon): | 6.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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