methyl (2R)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoate

• ChemBase编号: 181412
• 分子式: C18H21NO6S
• 平均质量: 379.42744
• 单一同位素质量: 379.1089584
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@@H](C(=O)OC)CCSC)C
• Canonical SMILES: CSCC[C@H](C(=O)OC)NC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H21NO6S/c1-11-8-17(21)25-15-9-12(4-5-13(11)15)24-10-16(20)19-14(6-7-26-3)18(22)23-2/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,19,20)/t14-/m1/s1
• InChIKey: ABPLCXAGCAZQED-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl (2R)-2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164237322
• PubChem CID: 1560230

理论计算性质

• Acid pKa: 11.705506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6638695
• LogD (pH = 7.4): 1.6638507
• Log P: 1.6638697
• 摩尔折射率: 97.5336 cm^3
• 极化性: 38.047146 Å^3
• 极化表面积: 90.93 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