7,8-dihydroxy-4-methyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2H-chromen-2-one

• ChemBase编号: 218430
• 分子式: C16H17NO5
• 平均质量: 303.30988
• 单一同位素质量: 303.11067265
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2O)O)CC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)Cc1c(=O)oc2c(c1C)ccc(c2O)O
• InChI: InChI=1S/C16H17NO5/c1-9-10-4-5-12(18)14(20)15(10)22-16(21)11(9)8-13(19)17-6-2-3-7-17/h4-5,18,20H,2-3,6-8H2,1H3
• InChIKey: GZKOJAOPIGNEBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dihydroxy-4-methyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2H-chromen-2-one
• IUPAC传统名: 7,8-dihydroxy-4-methyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]chromen-2-one

登记号

• PubChem SID: 164274340
• PubChem CID: 16408395

理论计算性质

• Acid pKa: 7.976759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6902715
• LogD (pH = 7.4): 1.5904179
• Log P: 1.691708
• 摩尔折射率: 79.5725 cm^3
• 极化性: 30.336098 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds