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

• ChemBase编号: 191760
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)Nc1ccc(C(=O)C)cc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H21N3O4/c1-13(25)14-7-9-16(10-8-14)23-21(27)24-19(20(26)28-2)11-15-12-22-18-6-4-3-5-17(15)18/h3-10,12,19,22H,11H2,1-2H3,(H2,23,24,27)/t19-/m0/s1
• InChIKey: ONSWELOJVNEFMS-IBGZPJMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247670
• PubChem CID: 7079584

理论计算性质

• Acid pKa: 12.935255
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6064641
• LogD (pH = 7.4): 2.606463
• Log P: 2.6064641
• 摩尔折射率: 105.9503 cm^3
• 极化性: 41.15854 Å^3
• 极化表面积: 100.29 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