(2S)-2-[(4,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-phenylpropanoic acid

• ChemBase编号: 211865
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: c1(n(c2c(c1)c(cc(c2)OC)OC)C)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: COc1cc(OC)cc2c1cc(n2C)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H22N2O5/c1-23-17-10-14(27-2)11-19(28-3)15(17)12-18(23)20(24)22-16(21(25)26)9-13-7-5-4-6-8-13/h4-8,10-12,16H,9H2,1-3H3,(H,22,24)(H,25,26)/t16-/m0/s1
• InChIKey: OURHBVQPRVYDIX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(4,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-[(4,6-dimethoxy-1-methylindol-2-yl)formamido]-3-phenylpropanoic acid

登记号

• PubChem SID: 164267775
• PubChem CID: 7069981

理论计算性质

• Acid pKa: 3.517239
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.70263374
• LogD (pH = 7.4): -0.69243366
• Log P: 2.6777327
• 摩尔折射率: 104.0177 cm^3
• 极化性: 40.8 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7
• 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