2-(methoxymethyl)-1-methyl-5-(2-phenylacetamido)-N-[1-(pyridin-3-yl)propan-2-yl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 380170
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)Cc1ccccc1)COC)C)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: COCc1nc2c(n1C)c(cc(c2)NC(=O)Cc1ccccc1)C(=O)NC(Cc1cccnc1)C
• InChI: InChI=1S/C27H29N5O3/c1-18(12-20-10-7-11-28-16-20)29-27(34)22-14-21(30-25(33)13-19-8-5-4-6-9-19)15-23-26(22)32(2)24(31-23)17-35-3/h4-11,14-16,18H,12-13,17H2,1-3H3,(H,29,34)(H,30,33)
• InChIKey: XHDGSGHDDHUTAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-1-methyl-5-(2-phenylacetamido)-N-[1-(pyridin-3-yl)propan-2-yl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-(methoxymethyl)-3-methyl-6-(2-phenylacetamido)-N-[1-(pyridin-3-yl)propan-2-yl]-1,3-benzodiazole-4-carboxamide
• 别名: 2-(methoxymethyl)-1-methyl-N-[1-methyl-2-(3-pyridinyl)ethyl]-5-[(phenylacetyl)amino]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2273245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6910136
• LogD (pH = 7.4): 2.789112
• Log P: 2.7905266
• 摩尔折射率: 135.9488 cm^3
• 极化性: 52.30785 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.72
• LOG S: -6.17
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8