3-(1H-indol-3-yl)-2-{[4-(2-methylpropoxy)phenyl]formamido}propanoic acid

• ChemBase编号: 202079
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)c1ccc(OCC(C)C)cc1)C(=O)O
• Canonical SMILES: CC(COc1ccc(cc1)C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H24N2O4/c1-14(2)13-28-17-9-7-15(8-10-17)21(25)24-20(22(26)27)11-16-12-23-19-6-4-3-5-18(16)19/h3-10,12,14,20,23H,11,13H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: PNQHONFIHAEHLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-2-{[4-(2-methylpropoxy)phenyl]formamido}propanoic acid
• IUPAC传统名: 3-(1H-indol-3-yl)-2-{[4-(2-methylpropoxy)phenyl]formamido}propanoic acid

登记号

• PubChem SID: 164257989
• PubChem CID: 4616135

理论计算性质

• Acid pKa: 3.6066847
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0471106
• LogD (pH = 7.4): 0.5953311
• Log P: 3.93603
• 摩尔折射率: 106.5245 cm^3
• 极化性: 42.028194 Å^3
• 极化表面积: 91.42 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