1-(2-hydroxyethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 856104
• 分子式: C19H18F3N3O2
• 平均质量: 377.3603296
• 单一同位素质量: 377.13511149
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NCCc1c(C(F)(F)F)cccc1)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O2/c20-19(21,22)15-4-2-1-3-13(15)7-8-23-18(27)14-5-6-17-16(11-14)24-12-25(17)9-10-26/h1-6,11-12,26H,7-10H2,(H,23,27)
• InChIKey: PWSSKSSKJDUUJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.590504
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.691424
• LogD (pH = 7.4): 2.7574472
• Log P: 2.7583773
• 摩尔折射率: 95.4739 cm^3
• 极化性: 35.989773 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.87
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7