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

• ChemBase编号: 427157
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: n1(c(nc2c1c(C(=O)N(CC1OCCCC1)C)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(CC1CCCCO1)C)C)c1ccncc1
• InChI: InChI=1S/C24H29N5O4/c1-28(14-18-6-4-5-11-33-18)24(31)19-12-17(26-21(30)15-32-3)13-20-22(19)29(2)23(27-20)16-7-9-25-10-8-16/h7-10,12-13,18H,4-6,11,14-15H2,1-3H3,(H,26,30)
• InChIKey: ALIJFFQHIRDMLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.373146
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4800274
• LogD (pH = 7.4): 1.5145593
• Log P: 1.5150168
• 摩尔折射率: 135.8538 cm^3
• 极化性: 48.881138 Å^3
• 极化表面积: 98.58 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: 7
• 质子供体: 1
• Log P: 1.64
• LOG S: -4.4
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6