N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-1-methylazepane-2-carboxamide

• ChemBase编号: 483970
• 分子式: C16H20ClF3N2O
• 平均质量: 348.7910096
• 单一同位素质量: 348.12162561
• SMILES: C(c1cc(c(cc1)Cl)CNC(=O)C1N(C)CCCCC1)(F)(F)F
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C16H20ClF3N2O/c1-22-8-4-2-3-5-14(22)15(23)21-10-11-9-12(16(18,19)20)6-7-13(11)17/h6-7,9,14H,2-5,8,10H2,1H3,(H,21,23)
• InChIKey: KHJLDLDEOSIDGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-1-methylazepane-2-carboxamide
• IUPAC传统名: N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-1-methylazepane-2-carboxamide
• 别名: N-[2-chloro-5-(trifluoromethyl)benzyl]-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.088529
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2639574
• LogD (pH = 7.4): 3.03421
• Log P: 3.7981436
• 摩尔折射率: 84.671 cm^3
• 极化性: 31.88712 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: 3.27
• LOG S: -4.54
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4