2,5-dimethoxy-N-(1,4-oxazepan-6-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 425469
• 分子式: C14H22N2O5S
• 平均质量: 330.39988
• 单一同位素质量: 330.12494281
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)NCC1CNCCOC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCC1CNCCOC1)OC
• InChI: InChI=1S/C14H22N2O5S/c1-19-12-3-4-13(20-2)14(7-12)22(17,18)16-9-11-8-15-5-6-21-10-11/h3-4,7,11,15-16H,5-6,8-10H2,1-2H3
• InChIKey: BPZVMURFUVCHCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethoxy-N-(1,4-oxazepan-6-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 2,5-dimethoxy-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide
• 别名: 2,5-dimethoxy-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.197846
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.218379
• LogD (pH = 7.4): -2.1478143
• Log P: -0.666951
• 摩尔折射率: 82.3953 cm^3
• 极化性: 33.244278 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.64
• LOG S: -1.15
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 5