N-[(5-fluoro-2-methylphenyl)methyl]-2-(methoxymethyl)-1-methyl-5-(2-phenylacetamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 580545
• Molecular Formular: C27H27FN4O3
• Molecular Mass: 474.5266832
• Monoisotopic Mass: 474.20671896
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)Cc1ccccc1)COC)C)C(=O)NCc1c(ccc(c1)F)C
• Canonical SMILES: COCc1nc2c(n1C)c(cc(c2)NC(=O)Cc1ccccc1)C(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C27H27FN4O3/c1-17-9-10-20(28)12-19(17)15-29-27(34)22-13-21(30-25(33)11-18-7-5-4-6-8-18)14-23-26(22)32(2)24(31-23)16-35-3/h4-10,12-14H,11,15-16H2,1-3H3,(H,29,34)(H,30,33)
• InChIKey: CDNSQLPRPKPJMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-2-methylphenyl)methyl]-2-(methoxymethyl)-1-methyl-5-(2-phenylacetamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: N-[(5-fluoro-2-methylphenyl)methyl]-2-(methoxymethyl)-3-methyl-6-(2-phenylacetamido)-1,3-benzodiazole-4-carboxamide
• Synonyms: N-(5-fluoro-2-methylbenzyl)-2-(methoxymethyl)-1-methyl-5-[(phenylacetyl)amino]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.221342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9501412
• LogD (pH = 7.4): 3.9589717
• Log P: 3.9590862
• Molar Refractivity: 134.1895 cm^3
• Polarizability: 50.93616 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.38
• LOG S: -7.21
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7