4-methoxy-N-(1,4-oxazepan-6-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 519698
• 分子式: C13H20N2O4S
• 平均质量: 300.3739
• 单一同位素质量: 300.11437813
• SMILES: S(=O)(=O)(NCC1CNCCOC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CNCCOC1
• InChI: InChI=1S/C13H20N2O4S/c1-18-12-2-4-13(5-3-12)20(16,17)15-9-11-8-14-6-7-19-10-11/h2-5,11,14-15H,6-10H2,1H3
• InChIKey: MJLJMSRPTHOREA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.507094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0663955
• LogD (pH = 7.4): -2.0264912
• Log P: -0.13326225
• 摩尔折射率: 75.9321 cm^3
• 极化性: 30.697428 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -1.09
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4