N-[2-(3,5-difluorophenyl)ethyl]-1-methylazepane-2-carboxamide

• ChemBase编号: 778892
• 分子式: C16H22F2N2O
• 平均质量: 296.3554864
• 单一同位素质量: 296.17001977
• SMILES: N1(C(C(=O)NCCc2cc(cc(c2)F)F)CCCCC1)C
• Canonical SMILES: Fc1cc(CCNC(=O)C2CCCCCN2C)cc(c1)F
• InChI: InChI=1S/C16H22F2N2O/c1-20-8-4-2-3-5-15(20)16(21)19-7-6-12-9-13(17)11-14(18)10-12/h9-11,15H,2-8H2,1H3,(H,19,21)
• InChIKey: XEKGTNRYHXDOEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-difluorophenyl)ethyl]-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[2-(3,5-difluorophenyl)ethyl]-1-methylazepane-2-carboxamide
• 别名: N-[2-(3,5-difluorophenyl)ethyl]-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.178655
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.17019151
• LogD (pH = 7.4): 1.9418011
• Log P: 2.8903155
• 摩尔折射率: 79.0803 cm^3
• 极化性: 30.09726 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: -3.5
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4