2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase编号: 208358
• 分子式: C26H22N2O7
• 平均质量: 474.46208
• 单一同位素质量: 474.14270105
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C26H22N2O7/c1-12-11-34-22-9-23-17(7-16(12)22)13(2)18(26(33)35-23)8-24(30)28-21(25(31)32)5-14-10-27-20-4-3-15(29)6-19(14)20/h3-4,6-7,9-11,21,27,29H,5,8H2,1-2H3,(H,28,30)(H,31,32)
• InChIKey: VFNBXEONZOBXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC传统名: 2-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164264268
• PubChem CID: 4834297

理论计算性质

• Acid pKa: 3.464558
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.1644204
• LogD (pH = 7.4): -0.19848944
• Log P: 3.1901805
• 摩尔折射率: 125.3202 cm^3
• 极化性: 50.007175 Å^3
• 极化表面积: 141.86 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