N-(5-methanesulfonyl-2-methylphenyl)-4-phenylazepane-1-carboxamide

• ChemBase编号: 860905
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CCC(c3ccccc3)CCC2)c(cc1)C)C
• Canonical SMILES: O=C(N1CCCC(CC1)c1ccccc1)Nc1cc(ccc1C)S(=O)(=O)C
• InChI: InChI=1S/C21H26N2O3S/c1-16-10-11-19(27(2,25)26)15-20(16)22-21(24)23-13-6-9-18(12-14-23)17-7-4-3-5-8-17/h3-5,7-8,10-11,15,18H,6,9,12-14H2,1-2H3,(H,22,24)
• InChIKey: OHZDCVURGYQAAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methanesulfonyl-2-methylphenyl)-4-phenylazepane-1-carboxamide
• IUPAC传统名: N-(5-methanesulfonyl-2-methylphenyl)-4-phenylazepane-1-carboxamide
• 别名: N-[2-methyl-5-(methylsulfonyl)phenyl]-4-phenylazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.031189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3942506
• LogD (pH = 7.4): 3.3942497
• Log P: 3.3942506
• 摩尔折射率: 109.8225 cm^3
• 极化性: 42.156555 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.14
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3