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

• ChemBase编号: 598644
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: N1(C(=O)CSc2ccncc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CSc1ccncc1
• InChI: InChI=1S/C17H25N3O3S/c21-16(11-24-15-3-5-18-6-4-15)20-9-10-23-14-17(22,13-20)12-19-7-1-2-8-19/h3-6,22H,1-2,7-14H2
• InChIKey: CIZLLPKLMBQEDY-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-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 4-[(pyridin-4-ylthio)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.654909
• LogD (pH = 7.4): -2.004846
• Log P: -0.30977523
• 摩尔折射率: 94.9945 cm^3
• 极化性: 37.18102 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.38
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5