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

• ChemBase编号: 225443
• 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(c2)OCC(=C)C)CCC(=O)N1CCC(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CC1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C25H31NO6/c1-16(2)15-31-19-5-6-20-17(3)21(25(29)32-22(20)14-19)7-8-23(27)26-11-9-18(10-12-26)13-24(28)30-4/h5-6,14,18H,1,7-13,15H2,2-4H3
• InChIKey: XAAGPPNGGCDWDR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281353
• PubChem CID: 56763644

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9121535
• LogD (pH = 7.4): 2.9121559
• Log P: 2.9121559
• 摩尔折射率: 120.3047 cm^3
• 极化性: 46.85937 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 9
• 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