3-(3,4-dimethoxyphenyl)-3-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid

• ChemBase编号: 219105
• 分子式: C26H29NO8
• 平均质量: 483.51036
• 单一同位素质量: 483.18931689
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NC(CC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C(CC(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C26H29NO8/c1-14-17-7-10-20(32-3)15(2)25(17)35-26(31)18(14)8-11-23(28)27-19(13-24(29)30)16-6-9-21(33-4)22(12-16)34-5/h6-7,9-10,12,19H,8,11,13H2,1-5H3,(H,27,28)(H,29,30)
• InChIKey: HHDSTWSATQPTED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-3-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-3-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]propanoic acid

登记号

• PubChem SID: 164275015
• PubChem CID: 16409023

理论计算性质

• Acid pKa: 3.7822125
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.284182
• LogD (pH = 7.4): -0.26689184
• Log P: 3.0035775
• 摩尔折射率: 127.2716 cm^3
• 极化性: 49.281574 Å^3
• 极化表面积: 120.39 Å^2
• 可自由旋转的化学键: 10
• 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