methyl 2-{1-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperidin-4-yl}acetate

• ChemBase编号: 225184
• 分子式: C25H31NO7
• 平均质量: 457.51614
• 单一同位素质量: 457.21005234
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N1CCC(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CC1CCN(CC1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C25H31NO7/c1-15-11-22(29)32-24-17-5-8-25(2,3)33-18(17)13-19(23(15)24)31-14-20(27)26-9-6-16(7-10-26)12-21(28)30-4/h11,13,16H,5-10,12,14H2,1-4H3
• InChIKey: XPFAFNMJASDHJI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281094
• PubChem CID: 56723742

理论计算性质

• Acid pKa: 16.585365
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4750195
• LogD (pH = 7.4): 2.4750195
• Log P: 2.4750195
• 摩尔折射率: 121.1509 cm^3
• 极化性: 47.013767 Å^3
• 极化表面积: 91.37 Å^2
• 可自由旋转的化学键: 6
• 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