methyl (2S)-2-[2-(7-methoxy-1H-indol-1-yl)acetamido]-4-(methylsulfanyl)butanoate

• ChemBase编号: 222461
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: n1(ccc2c1c(OC)ccc2)CC(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)Cn1ccc2c1c(OC)ccc2
• InChI: InChI=1S/C17H22N2O4S/c1-22-14-6-4-5-12-7-9-19(16(12)14)11-15(20)18-13(8-10-24-3)17(21)23-2/h4-7,9,13H,8,10-11H2,1-3H3,(H,18,20)/t13-/m0/s1
• InChIKey: QOMWKIDXUJSLJO-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[2-(7-methoxy-1H-indol-1-yl)acetamido]-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl (2S)-2-[2-(7-methoxyindol-1-yl)acetamido]-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164278371
• PubChem CID: 39378118

理论计算性质

• Acid pKa: 12.320621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8767993
• LogD (pH = 7.4): 1.8767947
• Log P: 1.8767993
• 摩尔折射率: 93.7442 cm^3
• 极化性: 37.817417 Å^3
• 极化表面积: 69.56 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