5-methoxy-4,8,8-trimethyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase编号: 219768
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: c1(c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C)CC(=O)N1CCCC1
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)N1CCCC1)c(=O)o2
• InChI: InChI=1S/C22H27NO5/c1-13-15(11-18(24)23-9-5-6-10-23)21(25)27-20-14-7-8-22(2,3)28-16(14)12-17(26-4)19(13)20/h12H,5-11H2,1-4H3
• InChIKey: DMNXHCDHFLOOEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4,8,8-trimethyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC传统名: 5-methoxy-4,8,8-trimethyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-9H,10H-pyrano[2,3-h]chromen-2-one

登记号

• PubChem SID: 164275678
• PubChem CID: 16409659

理论计算性质

• Acid pKa: 14.660732
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5151048
• LogD (pH = 7.4): 2.515105
• Log P: 2.515105
• 摩尔折射率: 105.5047 cm^3
• 极化性: 40.685184 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 3
• 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