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

• ChemBase编号: 210220
• 分子式: C27H24N2O7
• 平均质量: 488.48866
• 单一同位素质量: 488.15835112
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C27H24N2O7/c1-12-14(3)35-23-10-24-18(8-17(12)23)13(2)19(27(34)36-24)9-25(31)29-22(26(32)33)6-15-11-28-21-5-4-16(30)7-20(15)21/h4-5,7-8,10-11,22,28,30H,6,9H2,1-3H3,(H,29,31)(H,32,33)
• InChIKey: WSGMZSOLRCWGIM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266130
• PubChem CID: 4836392

理论计算性质

• Acid pKa: 3.4669654
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.3662916
• LogD (pH = 7.4): 0.0017514888
• Log P: 3.3897417
• 摩尔折射率: 130.4699 cm^3
• 极化性: 51.768967 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