1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 534942
• 分子式: C12H16N2O3S
• 平均质量: 268.33204
• 单一同位素质量: 268.08816338
• SMILES: N1(C(=O)CSc2ccncc2)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C12H16N2O3S/c15-10-7-14(5-6-17-8-10)12(16)9-18-11-1-3-13-4-2-11/h1-4,10,15H,5-9H2
• InChIKey: WACZKFUEUHPWTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 4-[(pyridin-4-ylthio)acetyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.078947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7599242
• LogD (pH = 7.4): -0.65947485
• Log P: -0.6579859
• 摩尔折射率: 69.5448 cm^3
• 极化性: 27.196674 Å^3
• 极化表面积: 62.66 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.02
• 极化表面积: 62.66 Å^2