3-[(4-methoxyphenyl)carbamoyl]-2-{[2-(5-methyl-1H-indol-3-yl)ethyl]amino}propanoic acid

• ChemBase编号: 219762
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: [nH]1cc(c2c1ccc(c2)C)CCNC(CC(=O)Nc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC(C(=O)O)NCCc1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C22H25N3O4/c1-14-3-8-19-18(11-14)15(13-24-19)9-10-23-20(22(27)28)12-21(26)25-16-4-6-17(29-2)7-5-16/h3-8,11,13,20,23-24H,9-10,12H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: FEISMJSLHMOZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)carbamoyl]-2-{[2-(5-methyl-1H-indol-3-yl)ethyl]amino}propanoic acid
• IUPAC传统名: 3-[(4-methoxyphenyl)carbamoyl]-2-{[2-(5-methyl-1H-indol-3-yl)ethyl]amino}propanoic acid

登记号

• PubChem SID: 164275672
• PubChem CID: 16409653

理论计算性质

• Acid pKa: 1.5692594
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.64255667
• LogD (pH = 7.4): 0.6418108
• Log P: 0.6425638
• 摩尔折射率: 111.5431 cm^3
• 极化性: 43.606495 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