2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide

• ChemBase编号: 602400
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: C(=O)(N1C(CO)CCCCC1)Nc1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCC1CCCCCN1C(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c16-15(17,18)11-5-7-12(8-6-11)19-14(22)20-9-3-1-2-4-13(20)10-21/h5-8,13,21H,1-4,9-10H2,(H,19,22)
• InChIKey: HUELMJOMLDIQQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide
• 别名: 2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.334365
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.867211
• LogD (pH = 7.4): 2.8672106
• Log P: 2.867211
• 摩尔折射率: 78.0703 cm^3
• 极化性: 28.437847 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.6
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3