1-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]azepane-2-carboxamide

• ChemBase编号: 817909
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(c1ccc(cc1)C)CCNC(=O)C1N(C)CCCCC1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)CCNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C17H26N2O3S/c1-14-7-9-15(10-8-14)23(21,22)13-11-18-17(20)16-6-4-3-5-12-19(16)2/h7-10,16H,3-6,11-13H2,1-2H3,(H,18,20)
• InChIKey: BKPDXOZCBOELBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]azepane-2-carboxamide
• 别名: 1-methyl-N-{2-[(4-methylphenyl)sulfonyl]ethyl}azepane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.049751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0691369
• LogD (pH = 7.4): 1.8689349
• Log P: 1.8994173
• 摩尔折射率: 91.9171 cm^3
• 极化性: 36.654877 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.96
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5