N-(6-hydroxy-6-methylheptan-2-yl)-5-(2-methoxyacetamido)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 386841
• 分子式: C25H33N5O4
• 平均质量: 467.56062
• 单一同位素质量: 467.25325456
• SMILES: n1(c(nc2c1c(C(=O)NC(CCCC(O)(C)C)C)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC(CCCC(O)(C)C)C)C)c1ccncc1
• InChI: InChI=1S/C25H33N5O4/c1-16(7-6-10-25(2,3)33)27-24(32)19-13-18(28-21(31)15-34-5)14-20-22(19)30(4)23(29-20)17-8-11-26-12-9-17/h8-9,11-14,16,33H,6-7,10,15H2,1-5H3,(H,27,32)(H,28,31)
• InChIKey: WKXLLJLOLRNQJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.371871
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8380251
• LogD (pH = 7.4): 1.8732321
• Log P: 1.8736988
• 摩尔折射率: 141.9805 cm^3
• 极化性: 51.376595 Å^3
• 极化表面积: 118.37 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: 3
• Log P: 1.97
• LOG S: -5.66
• 极化表面积: 118.37 Å^2
• 可自由旋转的化学键: 9