3-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-[4-(2-methylpropoxy)phenyl]propanoic acid

• ChemBase编号: 217042
• 分子式: C25H27NO7
• 平均质量: 453.48438
• 单一同位素质量: 453.17875221
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NC(CC(=O)O)c1ccc(OCC(C)C)cc1
• Canonical SMILES: CC(COc1ccc(cc1)C(CC(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O)C
• InChI: InChI=1S/C25H27NO7/c1-14(2)13-32-18-7-4-16(5-8-18)21(12-24(29)30)26-23(28)11-20-15(3)19-9-6-17(27)10-22(19)33-25(20)31/h4-10,14,21,27H,11-13H2,1-3H3,(H,26,28)(H,29,30)
• InChIKey: LQUXBZKJHUBSTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-[4-(2-methylpropoxy)phenyl]propanoic acid
• IUPAC传统名: 3-[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido]-3-[4-(2-methylpropoxy)phenyl]propanoic acid

登记号

• PubChem SID: 164272952
• PubChem CID: 16407180

理论计算性质

• Acid pKa: 3.786387
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.584038
• LogD (pH = 7.4): -0.120968804
• Log P: 3.301668
• 摩尔折射率: 120.4281 cm^3
• 极化性: 46.743492 Å^3
• 极化表面积: 122.16 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