N-benzyl-5-(2-methoxyacetamido)-N,1-dimethyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 414495
• 分子式: C25H25N5O3
• 平均质量: 443.4977
• 单一同位素质量: 443.19573969
• SMILES: n1(c(nc2c1c(C(=O)N(Cc1ccccc1)C)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1ccccc1)C)C)c1ccncc1
• InChI: InChI=1S/C25H25N5O3/c1-29(15-17-7-5-4-6-8-17)25(32)20-13-19(27-22(31)16-33-3)14-21-23(20)30(2)24(28-21)18-9-11-26-12-10-18/h4-14H,15-16H2,1-3H3,(H,27,31)
• InChIKey: FMRZNIZJKQXVSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.373081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3414307
• LogD (pH = 7.4): 2.3758757
• Log P: 2.3763323
• 摩尔折射率: 137.6107 cm^3
• 极化性: 49.303413 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.85
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6