4-[2-(benzenesulfonyl)ethyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 782807
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(CCN1CC(CN2CCCC2)(O)COCC1)c1ccccc1
• Canonical SMILES: OC1(COCCN(C1)CCS(=O)(=O)c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C18H28N2O4S/c21-18(14-19-8-4-5-9-19)15-20(10-12-24-16-18)11-13-25(22,23)17-6-2-1-3-7-17/h1-3,6-7,21H,4-5,8-16H2
• InChIKey: AXSNPHSSBFOYDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(benzenesulfonyl)ethyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[2-(benzenesulfonyl)ethyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[2-(phenylsulfonyl)ethyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.283026
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2567277
• LogD (pH = 7.4): -0.45304677
• Log P: 0.4837634
• 摩尔折射率: 98.0708 cm^3
• 极化性: 39.481903 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -0.33
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6