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

• ChemBase编号: 457264
• 分子式: C26H30N6O3
• 平均质量: 474.5548
• 单一同位素质量: 474.23793885
• SMILES: c12ncn(c1c(NC(=O)COC)cc(C(=O)N(CCc1cn(nc1)C)C)c2)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C26H30N6O3/c1-30(11-9-20-15-28-31(2)16-20)26(34)21-13-22-25(23(14-21)29-24(33)17-35-3)32(18-27-22)12-10-19-7-5-4-6-8-19/h4-8,13-16,18H,9-12,17H2,1-3H3,(H,29,33)
• InChIKey: GWZVNFVWOHZOST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyacetamido)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-(2-methoxyacetamido)-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1-(2-phenylethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 7-[(methoxyacetyl)amino]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-(2-phenylethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.525605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2156467
• LogD (pH = 7.4): 2.2976744
• Log P: 2.29889
• 摩尔折射率: 147.692 cm^3
• 极化性: 51.700836 Å^3
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.75
• LOG S: -5.65
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 9