3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-(2,2,2-trifluoroethyl)propanamide

• ChemBase编号: 718052
• 分子式: C13H14F3N3O2
• 平均质量: 301.2643696
• 单一同位素质量: 301.10381136
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NCC(F)(F)F
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NCC(F)(F)F)cccc2
• InChI: InChI=1S/C13H14F3N3O2/c14-13(15,16)8-17-12(21)5-6-19-10-4-2-1-3-9(10)18-11(19)7-20/h1-4,20H,5-8H2,(H,17,21)
• InChIKey: CVPJWXXDZZDGTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
• 别名: 3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.869805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.82580805
• LogD (pH = 7.4): 0.8738495
• Log P: 0.8758225
• 摩尔折射率: 68.9611 cm^3
• 极化性: 26.820992 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.71
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6