methyl 2-[1-(2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)piperidin-4-yl]acetate

• ChemBase编号: 225510
• 分子式: C25H31NO6
• 平均质量: 441.51674
• 单一同位素质量: 441.21513772
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C)CC(=O)N1CCC(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CC1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C
• InChI: InChI=1S/C25H31NO6/c1-15(2)14-31-21-7-6-19-16(3)20(25(29)32-24(19)17(21)4)13-22(27)26-10-8-18(9-11-26)12-23(28)30-5/h6-7,18H,1,8-14H2,2-5H3
• InChIKey: RVORLCPNOBPISL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)piperidin-4-yl]acetate
• IUPAC传统名: methyl 2-[1-(2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetyl)piperidin-4-yl]acetate

登记号

• PubChem SID: 164281420
• PubChem CID: 56763701

理论计算性质

• Acid pKa: 14.752833
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9810085
• LogD (pH = 7.4): 2.9810085
• Log P: 2.9810085
• 摩尔折射率: 120.7449 cm^3
• 极化性: 46.785706 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 8
• 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