7-acetamido-N-[(5-fluoro-2-methylphenyl)methyl]-2-(2-methoxyphenyl)-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 555077
• 分子式: C26H25FN4O3
• 平均质量: 460.5001032
• 单一同位素质量: 460.1910689
• SMILES: c1(n(c2c(n1)cc(C(=O)NCc1c(ccc(c1)F)C)cc2NC(=O)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(n1C)c(NC(=O)C)cc(c2)C(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C26H25FN4O3/c1-15-9-10-19(27)11-18(15)14-28-26(33)17-12-21(29-16(2)32)24-22(13-17)30-25(31(24)3)20-7-5-6-8-23(20)34-4/h5-13H,14H2,1-4H3,(H,28,33)(H,29,32)
• InChIKey: FDAOPWJAVMIDLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-acetamido-N-[(5-fluoro-2-methylphenyl)methyl]-2-(2-methoxyphenyl)-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-acetamido-N-[(5-fluoro-2-methylphenyl)methyl]-2-(2-methoxyphenyl)-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-N-(5-fluoro-2-methylbenzyl)-2-(2-methoxyphenyl)-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.455738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0289745
• LogD (pH = 7.4): 4.0427203
• Log P: 4.042902
• 摩尔折射率: 140.1383 cm^3
• 极化性: 49.754543 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.61
• LOG S: -7.32
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5