1-(3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanoyl)piperidin-4-one

• ChemBase编号: 218794
• 分子式: C24H29NO6
• 平均质量: 427.49016
• 单一同位素质量: 427.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCC(=O)CC1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)N1CCC(=O)CC1)c(=O)o2
• InChI: InChI=1S/C24H29NO6/c1-14-16(5-6-20(27)25-11-8-15(26)9-12-25)23(28)30-22-17-7-10-24(2,3)31-18(17)13-19(29-4)21(14)22/h13H,5-12H2,1-4H3
• InChIKey: QOTFLPCGPBOXAK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274704
• PubChem CID: 16408741

理论计算性质

• Acid pKa: 18.673994
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5368383
• LogD (pH = 7.4): 2.5368395
• Log P: 2.5368395
• 摩尔折射率: 115.0401 cm^3
• 极化性: 44.4588 Å^3
• 极化表面积: 82.14 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: Derivatives & analogs of Natural Compounds