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

• ChemBase编号: 226058
• 分子式: C24H29NO6
• 平均质量: 427.49016
• 单一同位素质量: 427.19948765
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)N1CCC(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CC1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C24H29NO6/c1-15(2)14-30-18-5-6-19-16(3)20(24(28)31-21(19)12-18)13-22(26)25-9-7-17(8-10-25)11-23(27)29-4/h5-6,12,17H,1,7-11,13-14H2,2-4H3
• InChIKey: CWKHQXRUDFOPNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(2-{4-methyl-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-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetyl)piperidin-4-yl]acetate

登记号

• PubChem SID: 164281968
• PubChem CID: 71692039

理论计算性质

• Acid pKa: 14.754121
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.467587
• LogD (pH = 7.4): 2.4675872
• Log P: 2.4675872
• 摩尔折射率: 115.7037 cm^3
• 极化性: 45.022324 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