5-(hydroxymethyl)-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}furan-2-carboxamide

• ChemBase编号: 456110
• 分子式: C16H14F3N3O3
• 平均质量: 353.2958696
• 单一同位素质量: 353.09872598
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)CNC(=O)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)NCc1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C16H14F3N3O3/c1-22-12-4-2-9(16(17,18)19)6-11(12)21-14(22)7-20-15(24)13-5-3-10(8-23)25-13/h2-6,23H,7-8H2,1H3,(H,20,24)
• InChIKey: YVXHIVZVZGZWDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-(hydroxymethyl)-N-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}furan-2-carboxamide
• 别名: 5-(hydroxymethyl)-N-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.400519
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3853017
• LogD (pH = 7.4): 1.4450597
• Log P: 1.4458824
• 摩尔折射率: 82.8379 cm^3
• 极化性: 31.180141 Å^3
• 极化表面积: 80.29 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: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.99
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5