4,8,8-trimethyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one

• ChemBase编号: 218577
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C21H25NO4/c1-13-15-10-14-6-7-21(2,3)26-17(14)12-18(15)25-20(24)16(13)11-19(23)22-8-4-5-9-22/h10,12H,4-9,11H2,1-3H3
• InChIKey: SUAOCOZAHZRPRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,8,8-trimethyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one
• IUPAC传统名: 4,8,8-trimethyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-6H,7H-pyrano[3,2-g]chromen-2-one

登记号

• PubChem SID: 164274487
• PubChem CID: 16408534

理论计算性质

• Acid pKa: 14.753466
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6727762
• LogD (pH = 7.4): 2.6727762
• Log P: 2.6727762
• 摩尔折射率: 99.0415 cm^3
• 极化性: 38.150948 Å^3
• 极化表面积: 55.84 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