methyl (2S)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 191274
• 分子式: C23H27N3O5
• 平均质量: 425.47758
• 单一同位素质量: 425.19507098
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)NCCc1cc(c(cc1)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H27N3O5/c1-29-20-9-8-15(12-21(20)30-2)10-11-24-23(28)26-19(22(27)31-3)13-16-14-25-18-7-5-4-6-17(16)18/h4-9,12,14,19,25H,10-11,13H2,1-3H3,(H2,24,26,28)/t19-/m0/s1
• InChIKey: ZTMAKMBMCSMKIG-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: methyl (2S)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164247184
• PubChem CID: 1769605

理论计算性质

• Acid pKa: 14.464393
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.72904
• LogD (pH = 7.4): 2.72904
• Log P: 2.7290401
• 摩尔折射率: 116.2831 cm^3
• 极化性: 46.15713 Å^3
• 极化表面积: 101.68 Å^2
• 可自由旋转的化学键: 10
• 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