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

• ChemBase编号: 820004
• 分子式: C24H23FN4O2
• 平均质量: 418.4634232
• 单一同位素质量: 418.18050422
• SMILES: c1(n(c2c(C(=O)NCc3c(ccc(c3)F)C)cc(cc2n1)N)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(n1C)c(cc(c2)N)C(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C24H23FN4O2/c1-14-8-9-16(25)10-15(14)13-27-24(30)19-11-17(26)12-20-22(19)29(2)23(28-20)18-6-4-5-7-21(18)31-3/h4-12H,13,26H2,1-3H3,(H,27,30)
• InChIKey: VURCWEDATSKLDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.825551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7180605
• LogD (pH = 7.4): 3.9717078
• Log P: 3.976266
• 摩尔折射率: 129.9757 cm^3
• 极化性: 46.01007 Å^3
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.43
• LOG S: -6.27
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 4