N-[4-(4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl)phenyl]ethane-1-sulfonamide

• ChemBase编号: 570143
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N2CC(CN(C(=O)C)CC2)O)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1CCN(CC(C1)O)C(=O)C
• InChI: InChI=1S/C16H23N3O5S/c1-3-25(23,24)17-14-6-4-13(5-7-14)16(22)19-9-8-18(12(2)20)10-15(21)11-19/h4-7,15,17,21H,3,8-11H2,1-2H3
• InChIKey: FLYZCMOFCXXLOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl)phenyl]ethane-1-sulfonamide
• IUPAC传统名: N-[4-(4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl)phenyl]ethanesulfonamide
• 别名: N-{4-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)carbonyl]phenyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.191147
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.403025
• LogD (pH = 7.4): -1.4091147
• Log P: -1.4029465
• 摩尔折射率: 92.7692 cm^3
• 极化性: 36.250973 Å^3
• 极化表面积: 107.02 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: 5
• 质子供体: 2
• Log P: -1.28
• LOG S: -2.11
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 3