(2R)-2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(methylsulfanyl)propanoic acid

• ChemBase编号: 205791
• 分子式: C19H19NO6S
• 平均质量: 389.42226
• 单一同位素质量: 389.09330833
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C19H19NO6S/c1-9-7-25-15-6-16-12(4-11(9)15)10(2)13(19(24)26-16)5-17(21)20-14(8-27-3)18(22)23/h4,6-7,14H,5,8H2,1-3H3,(H,20,21)(H,22,23)/t14-/m0/s1
• InChIKey: FIKUITCVMVMMMP-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(methylsulfanyl)propanoic acid
• IUPAC传统名: (2R)-2-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-3-(methylsulfanyl)propanoic acid

登记号

• PubChem SID: 164261701
• PubChem CID: 1774917

理论计算性质

• Acid pKa: 3.3854287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.072715506
• LogD (pH = 7.4): -1.232335
• Log P: 2.1742187
• 摩尔折射率: 100.0111 cm^3
• 极化性: 39.546967 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 6
• 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