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

• ChemBase编号: 479519
• 分子式: C14H20N2O5S
• 平均质量: 328.384
• 单一同位素质量: 328.10929275
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N2CC(O)COCC2)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C14H20N2O5S/c1-2-22(19,20)15-12-5-3-11(4-6-12)14(18)16-7-8-21-10-13(17)9-16/h3-6,13,15,17H,2,7-10H2,1H3
• InChIKey: QFOXJNGAAWCBNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.190288
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6955394
• LogD (pH = 7.4): -0.7016412
• Log P: -0.6954608
• 摩尔折射率: 81.5224 cm^3
• 极化性: 32.045692 Å^3
• 极化表面积: 95.94 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: -1.06
• LOG S: -2.0
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 3