4-hydroxy-4-(hydroxymethyl)-N-(2,3,5-trifluorophenyl)azepane-1-carboxamide

• ChemBase编号: 841097
• 分子式: C14H17F3N2O3
• 平均质量: 318.2915896
• 单一同位素质量: 318.11912707
• SMILES: C(=O)(Nc1c(c(cc(c1)F)F)F)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)Nc1cc(F)cc(c1F)F
• InChI: InChI=1S/C14H17F3N2O3/c15-9-6-10(16)12(17)11(7-9)18-13(21)19-4-1-2-14(22,8-20)3-5-19/h6-7,20,22H,1-5,8H2,(H,18,21)
• InChIKey: KWAZZANWEFVPEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-4-(hydroxymethyl)-N-(2,3,5-trifluorophenyl)azepane-1-carboxamide
• IUPAC传统名: 4-hydroxy-4-(hydroxymethyl)-N-(2,3,5-trifluorophenyl)azepane-1-carboxamide
• 别名: 4-hydroxy-4-(hydroxymethyl)-N-(2,3,5-trifluorophenyl)azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.990694
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.8219562
• LogD (pH = 7.4): 0.8218517
• Log P: 0.8219575
• 摩尔折射率: 74.5911 cm^3
• 极化性: 27.252167 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.71
• LOG S: -2.13
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2