3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 757298
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: S(=O)(=O)(c1cc(cc(c1)C)C)NCC1CNCCOC1
• Canonical SMILES: Cc1cc(C)cc(c1)S(=O)(=O)NCC1CNCCOC1
• InChI: InChI=1S/C14H22N2O3S/c1-11-5-12(2)7-14(6-11)20(17,18)16-9-13-8-15-3-4-19-10-13/h5-7,13,15-16H,3-4,8-10H2,1-2H3
• InChIKey: KRMIQXQOVQLHRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide
• 别名: 3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.34587
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8815545
• LogD (pH = 7.4): -0.83979887
• Log P: 1.0050822
• 摩尔折射率: 79.5513 cm^3
• 极化性: 31.68028 Å^3
• 极化表面积: 67.43 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: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -1.42
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 3