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

• ChemBase编号: 580545
• 分子式: C27H27FN4O3
• 平均质量: 474.5266832
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2-methylphenyl)methyl]-2-(methoxymethyl)-1-methyl-5-(2-phenylacetamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-[(5-fluoro-2-methylphenyl)methyl]-2-(methoxymethyl)-3-methyl-6-(2-phenylacetamido)-1,3-benzodiazole-4-carboxamide
• 别名: N-(5-fluoro-2-methylbenzyl)-2-(methoxymethyl)-1-methyl-5-[(phenylacetyl)amino]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.221342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9501412
• LogD (pH = 7.4): 3.9589717
• Log P: 3.9590862
• 摩尔折射率: 134.1895 cm^3
• 极化性: 50.93616 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.38
• LOG S: -7.21
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7