N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 454544
• 分子式: C17H15F2N3O3
• 平均质量: 347.3161064
• 单一同位素质量: 347.1081478
• SMILES: c1(c(c(ccc1F)OC)F)CNC(=O)c1cc2nc([nH]c2cc1)CO
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)c1ccc2c(c1)nc([nH]2)CO)F
• InChI: InChI=1S/C17H15F2N3O3/c1-25-14-5-3-11(18)10(16(14)19)7-20-17(24)9-2-4-12-13(6-9)22-15(8-23)21-12/h2-6,23H,7-8H2,1H3,(H,20,24)(H,21,22)
• InChIKey: RQYLJJQPOUQWBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-(2,6-difluoro-3-methoxybenzyl)-2-(hydroxymethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.702622
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4799724
• LogD (pH = 7.4): 1.4915013
• Log P: 1.4918427
• 摩尔折射率: 86.5951 cm^3
• 极化性: 33.290947 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.48
• LOG S: -3.0
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5