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

• ChemBase编号: 208641
• 分子式: C29H28N2O7
• 平均质量: 516.54182
• 单一同位素质量: 516.18965125
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(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)occ1C(C)(C)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C29H28N2O7/c1-14-17-9-20-21(29(2,3)4)13-37-24(20)11-25(17)38-28(36)18(14)10-26(33)31-23(27(34)35)7-15-12-30-22-6-5-16(32)8-19(15)22/h5-6,8-9,11-13,23,30,32H,7,10H2,1-4H3,(H,31,33)(H,34,35)
• InChIKey: VQVMCKTVRYRYFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3-tert-butyl-5-methyl-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-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164264551
• PubChem CID: 4834591

理论计算性质

• Acid pKa: 3.463866
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.1953912
• LogD (pH = 7.4): 0.8329506
• Log P: 4.221815
• 摩尔折射率: 138.9449 cm^3
• 极化性: 55.525185 Å^3
• 极化表面积: 141.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds