N-[3-(2-methoxyacetamido)-2-methylphenyl]azepane-1-carboxamide

• ChemBase编号: 492071
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(Nc1c(c(NC(=O)COC)ccc1)C)N1CCCCCC1
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)N1CCCCCC1
• InChI: InChI=1S/C17H25N3O3/c1-13-14(18-16(21)12-23-2)8-7-9-15(13)19-17(22)20-10-5-3-4-6-11-20/h7-9H,3-6,10-12H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: UZFWKMAKQQLPKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxyacetamido)-2-methylphenyl]azepane-1-carboxamide
• IUPAC传统名: N-[3-(2-methoxyacetamido)-2-methylphenyl]azepane-1-carboxamide
• 别名: N-{3-[(methoxyacetyl)amino]-2-methylphenyl}azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.778677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1967077
• LogD (pH = 7.4): 2.196706
• Log P: 2.1967077
• 摩尔折射率: 92.4917 cm^3
• 极化性: 34.015163 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.4
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4