1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 373304
• 分子式: C20H17ClN2O2S
• 平均质量: 384.87918
• 单一同位素质量: 384.06992647
• SMILES: c12c(noc1CCN(C2)C(=O)CSc1ccccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)CSc1ccccc1
• InChI: InChI=1S/C20H17ClN2O2S/c21-15-8-6-14(7-9-15)20-17-12-23(11-10-18(17)25-22-20)19(24)13-26-16-4-2-1-3-5-16/h1-9H,10-13H2
• InChIKey: VPRVZTMBKDDJIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(phenylsulfanyl)ethanone
• 别名: 3-(4-chlorophenyl)-5-[(phenylthio)acetyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 18.794647
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8658488
• LogD (pH = 7.4): 3.865849
• Log P: 3.865849
• 摩尔折射率: 105.5858 cm^3
• 极化性: 41.447063 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.0
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4