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

• ChemBase编号: 225842
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)OC)CC(C)C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cc2c(n1C)c(OC)ccc2OC)CC(C)C
• InChI: InChI=1S/C19H26N2O5/c1-11(2)9-13(19(23)26-6)20-18(22)14-10-12-15(24-4)7-8-16(25-5)17(12)21(14)3/h7-8,10-11,13H,9H2,1-6H3,(H,20,22)/t13-/m0/s1
• InChIKey: WJTFPGRLRMBJFZ-ZDUSSCGKSA-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]-4-methylpentanoate
• IUPAC传统名: methyl (2S)-2-[(4,7-dimethoxy-1-methylindol-2-yl)formamido]-4-methylpentanoate

登记号

• PubChem SID: 164281752
• PubChem CID: 71753610

理论计算性质

• Acid pKa: 16.372004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4214106
• LogD (pH = 7.4): 2.4214106
• Log P: 2.4214106
• 摩尔折射率: 97.8414 cm^3
• 极化性: 38.83736 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