5-(2-methoxyacetamido)-1-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 412951
• 分子式: C27H24N6O4
• 平均质量: 496.51726
• 单一同位素质量: 496.18590328
• SMILES: n1(c(nc2c1c(C(=O)NCc1noc(c1)c1ccccc1)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1noc(c1)c1ccccc1)C)c1ccncc1
• InChI: InChI=1S/C27H24N6O4/c1-33-25-21(27(35)29-15-20-14-23(37-32-20)17-6-4-3-5-7-17)12-19(30-24(34)16-36-2)13-22(25)31-26(33)18-8-10-28-11-9-18/h3-14H,15-16H2,1-2H3,(H,29,35)(H,30,34)
• InChIKey: HVNALTPQHXVQMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyacetamido)-1-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-methoxyacetamido)-3-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-(pyridin-4-yl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(methoxyacetyl)amino]-1-methyl-N-[(5-phenyl-3-isoxazolyl)methyl]-2-(4-pyridinyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.368892
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1303344
• LogD (pH = 7.4): 2.1654346
• Log P: 2.1659
• 摩尔折射率: 148.6475 cm^3
• 极化性: 54.396088 Å^3
• 极化表面积: 124.17 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: 8
• 质子供体: 2
• Log P: 2.86
• LOG S: -6.23
• 极化表面积: 124.17 Å^2
• 可自由旋转的化学键: 7