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

• ChemBase编号: 210783
• 分子式: C23H19ClN2O7
• 平均质量: 470.85916
• 单一同位素质量: 470.08807864
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C23H19ClN2O7/c1-10-13-6-16(24)19(28)8-20(13)33-23(32)14(10)7-21(29)26-18(22(30)31)4-11-9-25-17-3-2-12(27)5-15(11)17/h2-3,5-6,8-9,18,25,27-28H,4,7H2,1H3,(H,26,29)(H,30,31)
• InChIKey: JDDAUKAMVBUOSF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266693
• PubChem CID: 6216930

理论计算性质

• Acid pKa: 3.3648152
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 0.6212556
• LogD (pH = 7.4): -1.7631888
• Log P: 2.818115
• 摩尔折射率: 118.2236 cm^3
• 极化性: 46.427246 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