N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 393442
• 分子式: C18H16F3N3O2
• 平均质量: 363.3337496
• 单一同位素质量: 363.11946143
• SMILES: n1c2c(n(c1)C)ccc(C(=O)NCC(c1ccc(C(F)(F)F)cc1)O)c2
• Canonical SMILES: OC(c1ccc(cc1)C(F)(F)F)CNC(=O)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C18H16F3N3O2/c1-24-10-23-14-8-12(4-7-15(14)24)17(26)22-9-16(25)11-2-5-13(6-3-11)18(19,20)21/h2-8,10,16,25H,9H2,1H3,(H,22,26)
• InChIKey: NEUQRPRXWWYHGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9586
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.456284
• LogD (pH = 7.4): 2.5284567
• Log P: 2.529483
• 摩尔折射率: 90.3891 cm^3
• 极化性: 34.161354 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.41
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5