2-{[2-(azepan-1-yl)ethyl](methyl)amino}-N-(2,3-dimethylphenyl)acetamide

• ChemBase编号: 437643
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N(c1c(c(ccc1)C)C)C(=O)CN(CCN1CCCCCC1)C
• Canonical SMILES: CN(CC(=O)Nc1cccc(c1C)C)CCN1CCCCCC1
• InChI: InChI=1S/C19H31N3O/c1-16-9-8-10-18(17(16)2)20-19(23)15-21(3)13-14-22-11-6-4-5-7-12-22/h8-10H,4-7,11-15H2,1-3H3,(H,20,23)
• InChIKey: HBGUQPCCUKLPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(azepan-1-yl)ethyl](methyl)amino}-N-(2,3-dimethylphenyl)acetamide
• IUPAC传统名: 2-{[2-(azepan-1-yl)ethyl](methyl)amino}-N-(2,3-dimethylphenyl)acetamide
• 别名: 2-[(2-azepan-1-ylethyl)(methyl)amino]-N-(2,3-dimethylphenyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08751112
• LogD (pH = 7.4): 1.4819824
• Log P: 3.4428768
• 摩尔折射率: 99.1945 cm^3
• 极化性: 37.654064 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.647689

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.75
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6