1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 570412
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N1(C(=O)CSc2ccccc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CSc1ccccc1
• InChI: InChI=1S/C18H26N2O3S/c21-17(12-24-16-6-2-1-3-7-16)20-10-11-23-15-18(22,14-20)13-19-8-4-5-9-19/h1-3,6-7,22H,4-5,8-15H2
• InChIKey: WOIGGLYTOPYMSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-(phenylsulfanyl)ethanone
• 别名: 4-[(phenylthio)acetyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.264544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.335298
• LogD (pH = 7.4): -0.7856849
• Log P: 0.9078972
• 摩尔折射率: 97.1514 cm^3
• 极化性: 38.06468 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.07
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5