2-{[2-(1H-indol-3-yl)ethyl]amino}-3-[(4-methoxyphenyl)carbamoyl]propanoic acid

• ChemBase编号: 219462
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: [nH]1cc(c2c1cccc2)CCNC(CC(=O)Nc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC(C(=O)O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H23N3O4/c1-28-16-8-6-15(7-9-16)24-20(25)12-19(21(26)27)22-11-10-14-13-23-18-5-3-2-4-17(14)18/h2-9,13,19,22-23H,10-12H2,1H3,(H,24,25)(H,26,27)
• InChIKey: YWRHZEJRMBWNBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(1H-indol-3-yl)ethyl]amino}-3-[(4-methoxyphenyl)carbamoyl]propanoic acid
• IUPAC传统名: 2-{[2-(1H-indol-3-yl)ethyl]amino}-3-[(4-methoxyphenyl)carbamoyl]propanoic acid

登记号

• PubChem SID: 164275372
• PubChem CID: 16409367

理论计算性质

• Acid pKa: 1.6374362
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.12914672
• LogD (pH = 7.4): 0.12838401
• Log P: 0.12915815
• 摩尔折射率: 106.5019 cm^3
• 极化性: 41.843224 Å^3
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 9
• 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