N-[(3-chloro-2-fluorophenyl)methyl]-1-methylazepane-2-carboxamide

• ChemBase编号: 582272
• 分子式: C15H20ClFN2O
• 平均质量: 298.7835032
• 单一同位素质量: 298.12481917
• SMILES: C(=O)(C1N(C)CCCCC1)NCc1c(c(Cl)ccc1)F
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1cccc(c1F)Cl
• InChI: InChI=1S/C15H20ClFN2O/c1-19-9-4-2-3-8-13(19)15(20)18-10-11-6-5-7-12(16)14(11)17/h5-7,13H,2-4,8-10H2,1H3,(H,18,20)
• InChIKey: DLICXYKBBMAWGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-2-fluorophenyl)methyl]-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[(3-chloro-2-fluorophenyl)methyl]-1-methylazepane-2-carboxamide
• 别名: N-(3-chloro-2-fluorobenzyl)-1-methylazepane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.905496
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.582173
• LogD (pH = 7.4): 2.34781
• Log P: 3.062997
• 摩尔折射率: 78.9137 cm^3
• 极化性: 30.480139 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 2.79
• LOG S: -3.76
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3