1-methyl-N-{[2-(trifluoromethoxy)phenyl]methyl}azepane-2-carboxamide

• ChemBase编号: 546788
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: C(Oc1c(CNC(=O)C2N(C)CCCCC2)cccc1)(F)(F)F
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H21F3N2O2/c1-21-10-6-2-3-8-13(21)15(22)20-11-12-7-4-5-9-14(12)23-16(17,18)19/h4-5,7,9,13H,2-3,6,8,10-11H2,1H3,(H,20,22)
• InChIKey: QHYINATZQVJKBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[2-(trifluoromethoxy)phenyl]methyl}azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-{[2-(trifluoromethoxy)phenyl]methyl}azepane-2-carboxamide
• 别名: 1-methyl-N-[2-(trifluoromethoxy)benzyl]-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.646957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.192984
• LogD (pH = 7.4): 2.964638
• Log P: 3.747362
• 摩尔折射率: 76.9628 cm^3
• 极化性: 30.689598 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.16
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5