3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 517460
• 分子式: C19H18F3N3O2
• 平均质量: 377.3603296
• 单一同位素质量: 377.13511149
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NCc1c(C(F)(F)F)cccc1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NCc1ccccc1C(F)(F)F)cccc2
• InChI: InChI=1S/C19H18F3N3O2/c20-19(21,22)14-6-2-1-5-13(14)11-23-18(27)9-10-25-16-8-4-3-7-15(16)24-17(25)12-26/h1-8,26H,9-12H2,(H,23,27)
• InChIKey: YESZPPXPUNYFNG-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-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-N-[2-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• 摩尔折射率: 94.0973 cm^3
• 极化性: 36.264156 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.6626425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.473051
• LogD (pH = 7.4): 2.522378
• Log P: 2.523048

Provided by Chembridge

• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.17