3-(5-hydroxy-1H-indol-3-yl)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase编号: 208575
• 分子式: C24H22N2O7
• 平均质量: 450.44068
• 单一同位素质量: 450.14270105
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C24H22N2O7/c1-11-5-19(28)22-12(2)15(24(32)33-20(22)6-11)9-21(29)26-18(23(30)31)7-13-10-25-17-4-3-14(27)8-16(13)17/h3-6,8,10,18,25,27-28H,7,9H2,1-2H3,(H,26,29)(H,30,31)
• InChIKey: BXYVUWUDWGNRHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC传统名: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]propanoic acid

登记号

• PubChem SID: 164264485
• PubChem CID: 6216627

理论计算性质

• Acid pKa: 3.3358583
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 0.5757327
• LogD (pH = 7.4): -0.881971
• Log P: 2.7274916
• 摩尔折射率: 118.46 cm^3
• 极化性: 46.26421 Å^3
• 极化表面积: 148.95 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