4-chloro-N-[(4-hydroxyazepan-4-yl)methyl]-2,5-dimethylbenzene-1-sulfonamide

• ChemBase编号: 533442
• 分子式: C15H23ClN2O3S
• 平均质量: 346.87272
• 单一同位素质量: 346.11179129
• SMILES: S(=O)(=O)(c1cc(c(cc1C)Cl)C)NCC1(CCNCCC1)O
• Canonical SMILES: Cc1cc(c(cc1Cl)C)S(=O)(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C15H23ClN2O3S/c1-11-9-14(12(2)8-13(11)16)22(20,21)18-10-15(19)4-3-6-17-7-5-15/h8-9,17-19H,3-7,10H2,1-2H3
• InChIKey: QQGQVYLAYFDSEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(4-hydroxyazepan-4-yl)methyl]-2,5-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 4-chloro-N-[(4-hydroxyazepan-4-yl)methyl]-2,5-dimethylbenzenesulfonamide
• 别名: 4-chloro-N-[(4-hydroxy-4-azepanyl)methyl]-2,5-dimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.140116
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3758262
• LogD (pH = 7.4): -0.5034002
• Log P: 1.3234574
• 摩尔折射率: 88.9827 cm^3
• 极化性: 35.353897 Å^3
• 极化表面积: 78.43 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: 3
• Log P: 2.48
• LOG S: -2.84
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3