4-[2-(methylsulfanyl)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 776205
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: C(=O)(N1CC(CN2CCCC2)(O)COCC1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H26N2O3S/c1-24-16-7-3-2-6-15(16)17(21)20-10-11-23-14-18(22,13-20)12-19-8-4-5-9-19/h2-3,6-7,22H,4-5,8-14H2,1H3
• InChIKey: JSXDHYWQQCWATE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(methylsulfanyl)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[2-(methylsulfanyl)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[2-(methylthio)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8279507
• LogD (pH = 7.4): -0.26020306
• Log P: 1.3988307
• 摩尔折射率: 98.1754 cm^3
• 极化性: 37.850624 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.12
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4