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

• ChemBase编号: 513591
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: c12c(noc1CCN(C2)C(=O)CSC)c1cc(OC)ccc1
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)c(no2)c1cccc(c1)OC
• InChI: InChI=1S/C16H18N2O3S/c1-20-12-5-3-4-11(8-12)16-13-9-18(15(19)10-22-2)7-6-14(13)21-17-16/h3-5,8H,6-7,9-10H2,1-2H3
• InChIKey: CYHIHRHDWVXMQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7262493
• LogD (pH = 7.4): 1.7262496
• Log P: 1.7262496
• 摩尔折射率: 87.319 cm^3
• 极化性: 34.366234 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 1.54
• LOG S: -2.63
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2