(2S)-3-(1H-indol-3-yl)-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)propanoic acid

• ChemBase编号: 216400
• 分子式: C27H24N2O6
• 平均质量: 472.48926
• 单一同位素质量: 472.1634365
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C)c(co3)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H24N2O6/c1-13-8-21-24(25-23(13)14(2)12-34-25)15(3)18(27(33)35-21)10-22(30)29-20(26(31)32)9-16-11-28-19-7-5-4-6-17(16)19/h4-8,11-12,20,28H,9-10H2,1-3H3,(H,29,30)(H,31,32)/t20-/m0/s1
• InChIKey: UCONEDBSGINKKJ-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(1H-indol-3-yl)-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)propanoic acid
• IUPAC传统名: (2S)-3-(1H-indol-3-yl)-2-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)propanoic acid

登记号

• PubChem SID: 164272310
• PubChem CID: 16406752

理论计算性质

• Acid pKa: 4.264045
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.748896
• LogD (pH = 7.4): 1.0182923
• Log P: 4.0071673
• 摩尔折射率: 128.3805 cm^3
• 极化性: 51.16271 Å^3
• 极化表面积: 121.63 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