3,4,9-trimethyl-8-[2-oxo-2-(piperidin-1-yl)ethyl]-7H-furo[2,3-f]chromen-7-one

• ChemBase编号: 216182
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: c1(c(c2c3c(c(cc2oc1=O)C)c(co3)C)C)CC(=O)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C21H23NO4/c1-12-9-16-19(20-18(12)13(2)11-25-20)14(3)15(21(24)26-16)10-17(23)22-7-5-4-6-8-22/h9,11H,4-8,10H2,1-3H3
• InChIKey: MKEXKRCPCFIZER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,9-trimethyl-8-[2-oxo-2-(piperidin-1-yl)ethyl]-7H-furo[2,3-f]chromen-7-one
• IUPAC传统名: 3,4,9-trimethyl-8-[2-oxo-2-(piperidin-1-yl)ethyl]furo[2,3-f]chromen-7-one

登记号

• PubChem SID: 164272092
• PubChem CID: 4914347

理论计算性质

• Acid pKa: 14.638312
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2793734
• LogD (pH = 7.4): 3.2793734
• Log P: 3.2793734
• 摩尔折射率: 99.1352 cm^3
• 极化性: 38.81272 Å^3
• 极化表面积: 59.75 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