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

• ChemBase编号: 220179
• 分子式: C25H27NO8
• 平均质量: 469.48378
• 单一同位素质量: 469.17366683
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NC(CC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC(c1ccc(c(c1)OC)OC)CC(=O)O
• InChI: InChI=1S/C25H27NO8/c1-14-17-7-6-16(31-2)12-21(17)34-25(30)18(14)8-10-23(27)26-19(13-24(28)29)15-5-9-20(32-3)22(11-15)33-4/h5-7,9,11-12,19H,8,10,13H2,1-4H3,(H,26,27)(H,28,29)
• InChIKey: MRFHIQNICIVLSL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276089
• PubChem CID: 17572013

理论计算性质

• Acid pKa: 3.7798119
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7684413
• LogD (pH = 7.4): -0.7813898
• Log P: 2.4901562
• 摩尔折射率: 122.2304 cm^3
• 极化性: 47.521214 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