N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-methylazepane-2-carboxamide

• ChemBase编号: 741173
• 分子式: C16H20F4N2O
• 平均质量: 332.3364128
• 单一同位素质量: 332.15117615
• SMILES: C(c1cc(c(CNC(=O)C2N(C)CCCCC2)cc1)F)(F)(F)F
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C16H20F4N2O/c1-22-8-4-2-3-5-14(22)15(23)21-10-11-6-7-12(9-13(11)17)16(18,19)20/h6-7,9,14H,2-5,8,10H2,1H3,(H,21,23)
• InChIKey: FAGBCSXPHFJACF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-methylazepane-2-carboxamide
• IUPAC传统名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-methylazepane-2-carboxamide
• 别名: N-[2-fluoro-4-(trifluoromethyl)benzyl]-1-methylazepane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.079737
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8396164
• LogD (pH = 7.4): 2.606769
• Log P: 3.3368008
• 摩尔折射率: 80.0826 cm^3
• 极化性: 29.73022 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.76
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4