N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide

• ChemBase编号: 534889
• 分子式: C15H20F2N2O
• 平均质量: 282.3289064
• 单一同位素质量: 282.15436971
• SMILES: C(=O)(C1N(C)CCCCC1)NCc1cc(c(cc1)F)F
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H20F2N2O/c1-19-8-4-2-3-5-14(19)15(20)18-10-11-6-7-12(16)13(17)9-11/h6-7,9,14H,2-5,8,10H2,1H3,(H,18,20)
• InChIKey: YALSCNWMLKNOGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide
• 别名: N-(3,4-difluorobenzyl)-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.913815
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.011820974
• LogD (pH = 7.4): 1.7851198
• Log P: 2.6016543
• 摩尔折射率: 74.3253 cm^3
• 极化性: 28.262539 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: 2.05
• LOG S: -3.01
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3