3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-4-methoxybenzene-1-sulfonamide

• ChemBase编号: 515895
• 分子式: C13H18N2O6S
• 平均质量: 330.35682
• 单一同位素质量: 330.08855731
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(O)COCC2)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCOCC(C1)O)S(=O)(=O)N
• InChI: InChI=1S/C13H18N2O6S/c1-20-12-3-2-10(22(14,18)19)6-11(12)13(17)15-4-5-21-8-9(16)7-15/h2-3,6,9,16H,4-5,7-8H2,1H3,(H2,14,18,19)
• InChIKey: PCVVQZBWNZAGRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-4-methoxybenzene-1-sulfonamide
• IUPAC传统名: 3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-4-methoxybenzenesulfonamide
• 别名: 3-[(6-hydroxy-1,4-oxazepan-4-yl)carbonyl]-4-methoxybenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.231007
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1292448
• LogD (pH = 7.4): -1.129805
• Log P: -1.1292377
• 摩尔折射率: 78.5879 cm^3
• 极化性: 30.927359 Å^3
• 极化表面积: 119.16 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: 6
• 质子供体: 2
• Log P: -1.74
• LOG S: -1.43
• 极化表面积: 119.16 Å^2
• 可自由旋转的化学键: 3