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

• ChemBase编号: 413114
• 分子式: C25H24FN5O3
• 平均质量: 461.4881632
• 单一同位素质量: 461.18631787
• SMILES: n1(c(nc2c1c(C(=O)NCc1cc(c(cc1)C)F)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1ccc(c(c1)F)C)C)c1ccncc1
• InChI: InChI=1S/C25H24FN5O3/c1-15-4-5-16(10-20(15)26)13-28-25(33)19-11-18(29-22(32)14-34-3)12-21-23(19)31(2)24(30-21)17-6-8-27-9-7-17/h4-12H,13-14H2,1-3H3,(H,28,33)(H,29,32)
• InChIKey: UDWWAZPJKQMLDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.371151
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7731602
• LogD (pH = 7.4): 2.8083136
• Log P: 2.8087795
• 摩尔折射率: 137.9716 cm^3
• 极化性: 48.878765 Å^3
• 极化表面积: 98.14 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: 2
• Log P: 3.43
• LOG S: -6.22
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6