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

• ChemBase编号: 225827
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)OC)C(C)C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1cc2c(n1C)c(OC)ccc2OC
• InChI: InChI=1S/C18H24N2O5/c1-10(2)15(18(22)25-6)19-17(21)12-9-11-13(23-4)7-8-14(24-5)16(11)20(12)3/h7-10,15H,1-6H3,(H,19,21)/t15-/m0/s1
• InChIKey: UMBCXQCNRVUQBN-HNNXBMFYSA-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-methylbutanoate
• IUPAC传统名: methyl (2S)-2-[(4,7-dimethoxy-1-methylindol-2-yl)formamido]-3-methylbutanoate

登记号

• PubChem SID: 164281737
• PubChem CID: 71753596

理论计算性质

• Acid pKa: 16.368717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0547955
• LogD (pH = 7.4): 2.0547957
• Log P: 2.0547957
• 摩尔折射率: 93.1634 cm^3
• 极化性: 36.999443 Å^3
• 极化表面积: 78.79 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