2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,2-oxazolidin-4-ol

• ChemBase编号: 742504
• 分子式: C12H15NO3S
• 平均质量: 253.3174
• 单一同位素质量: 253.07726435
• SMILES: c1(C(=O)N2OCC(C2)O)sc2c(c1)CCCC2
• Canonical SMILES: OC1CON(C1)C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C12H15NO3S/c14-9-6-13(16-7-9)12(15)11-5-8-3-1-2-4-10(8)17-11/h5,9,14H,1-4,6-7H2
• InChIKey: VNUHDEOGPRPYES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,2-oxazolidin-4-ol
• IUPAC传统名: 2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,2-oxazolidin-4-ol
• 别名: 2-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-4-isoxazolidinol

理论计算性质

JChem

• Acid pKa: 13.925803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1180563
• LogD (pH = 7.4): 2.118056
• Log P: 2.1180563
• 摩尔折射率: 64.5837 cm^3
• 极化性: 24.502964 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.85
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 1