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

• ChemBase编号: 441703
• 分子式: C22H22N2O2S
• 平均质量: 378.48728
• 单一同位素质量: 378.14019895
• SMILES: c12c(noc1CCN(C2)C(=O)CSC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N2O2S/c1-27-15-20(25)24-13-12-19-18(14-24)22(23-26-19)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,21H,12-15H2,1H3
• InChIKey: VVPFOXORXNBEMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.493345
• LogD (pH = 7.4): 3.4933453
• Log P: 3.4933453
• 摩尔折射率: 110.0745 cm^3
• 极化性: 41.83866 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.97
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4