(2S)-3-(1H-indol-3-yl)-2-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)propanoic acid

• ChemBase编号: 216621
• 分子式: C27H26N2O6
• 平均质量: 474.50514
• 单一同位素质量: 474.17908656
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H26N2O6/c1-15(2)14-34-18-8-9-19-16(3)21(27(33)35-24(19)11-18)12-25(30)29-23(26(31)32)10-17-13-28-22-7-5-4-6-20(17)22/h4-9,11,13,23,28H,1,10,12,14H2,2-3H3,(H,29,30)(H,31,32)/t23-/m0/s1
• InChIKey: SCRLSVMQWURPAK-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(1H-indol-3-yl)-2-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)propanoic acid
• IUPAC传统名: (2S)-3-(1H-indol-3-yl)-2-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamido)propanoic acid

登记号

• PubChem SID: 164272531
• PubChem CID: 16406889

理论计算性质

• Acid pKa: 3.6007245
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7434812
• LogD (pH = 7.4): 0.2953541
• Log P: 3.638141
• 摩尔折射率: 129.3649 cm^3
• 极化性: 51.059822 Å^3
• 极化表面积: 117.72 Å^2
• 可自由旋转的化学键: 9
• 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