2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase编号: 208382
• 分子式: C24H21ClN2O7
• 平均质量: 484.88574
• 单一同位素质量: 484.1037287
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C24H21ClN2O7/c1-11-14-7-17(25)21(33-2)9-20(14)34-24(32)15(11)8-22(29)27-19(23(30)31)5-12-10-26-18-4-3-13(28)6-16(12)18/h3-4,6-7,9-10,19,26,28H,5,8H2,1-2H3,(H,27,29)(H,30,31)
• InChIKey: SESXRBGAGSCTCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC传统名: 2-[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164264292
• PubChem CID: 4834312

理论计算性质

• Acid pKa: 3.361746
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.83986276
• LogD (pH = 7.4): -0.45126164
• Log P: 2.964009
• 摩尔折射率: 122.7059 cm^3
• 极化性: 48.328938 Å^3
• 极化表面积: 137.95 Å^2
• 可自由旋转的化学键: 7
• 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