3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 183898
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: C1(=O)N(CCc2c3c([nH]c2)ccc(c3)OC)CCO1
• Canonical SMILES: COc1cc2c(CCN3CCOC3=O)c[nH]c2cc1
• InChI: InChI=1S/C14H16N2O3/c1-18-11-2-3-13-12(8-11)10(9-15-13)4-5-16-6-7-19-14(16)17/h2-3,8-9,15H,4-7H2,1H3
• InChIKey: AKBXFRVVQCIDHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-oxazolidin-2-one

登记号

• PubChem SID: 164239808
• PubChem CID: 739320

理论计算性质

• Acid pKa: 16.484097
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8190551
• LogD (pH = 7.4): 1.8190551
• Log P: 1.8190551
• 摩尔折射率: 70.8312 cm^3
• 极化性: 28.420975 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds