methyl (2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-phenylpropanoate

• ChemBase编号: 225810
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)OC)Cc1ccccc1)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cc2c(n1C)c(OC)ccc2OC)Cc1ccccc1
• InChI: InChI=1S/C22H24N2O5/c1-24-17(13-15-18(27-2)10-11-19(28-3)20(15)24)21(25)23-16(22(26)29-4)12-14-8-6-5-7-9-14/h5-11,13,16H,12H2,1-4H3,(H,23,25)/t16-/m0/s1
• InChIKey: XFXIMCKKJQKMGK-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-[(4,7-dimethoxy-1-methylindol-2-yl)formamido]-3-phenylpropanoate

登记号

• PubChem SID: 164281720
• PubChem CID: 71753580

理论计算性质

• Acid pKa: 16.367678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8236268
• LogD (pH = 7.4): 2.8236268
• Log P: 2.8236268
• 摩尔折射率: 108.7868 cm^3
• 极化性: 42.898277 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 8
• 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