N-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 316267
• Molecular Formular: C27H27FN4O3
• Molecular Mass: 474.5266832
• Monoisotopic Mass: 474.20671896
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)C)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(Cc1ccc(cc1)F)C)CCc1ccccc1
• InChI: InChI=1S/C27H27FN4O3/c1-31(16-20-8-10-21(28)11-9-20)27(34)23-14-22(30-25(33)17-35-2)15-24-26(23)32(18-29-24)13-12-19-6-4-3-5-7-19/h3-11,14-15,18H,12-13,16-17H2,1-2H3,(H,30,33)
• InChIKey: GTVJFEVQPDQJOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-6-(2-methoxyacetamido)-N-methyl-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: N-(4-fluorobenzyl)-5-[(methoxyacetyl)amino]-N-methyl-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.374263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6576793
• LogD (pH = 7.4): 3.7241297
• Log P: 3.7250707
• Molar Refractivity: 134.25 cm^3
• Polarizability: 50.940155 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.1
• LOG S: -6.03
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8