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

• ChemBase编号: 206529
• 分子式: C29H28N2O6
• 平均质量: 500.54242
• 单一同位素质量: 500.19473663
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H28N2O6/c1-15-18-10-20-21(29(2,3)4)14-36-24(20)12-25(18)37-28(35)19(15)11-26(32)31-23(27(33)34)9-16-13-30-22-8-6-5-7-17(16)22/h5-8,10,12-14,23,30H,9,11H2,1-4H3,(H,31,32)(H,33,34)/t23-/m0/s1
• InChIKey: WZWIRFMTIYKOQT-QHCPKHFHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262439
• PubChem CID: 1775862

理论计算性质

• Acid pKa: 3.6324115
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6612985
• LogD (pH = 7.4): 1.1939279
• Log P: 4.5253806
• 摩尔折射率: 136.964 cm^3
• 极化性: 54.920303 Å^3
• 极化表面积: 121.63 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