(2R)-4-(methylsulfanyl)-2-(2-{[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)butanoic acid

• ChemBase编号: 213291
• 分子式: C25H27NO9S
• 平均质量: 517.54818
• 单一同位素质量: 517.14065245
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@@H](C(=O)O)CCSC)cc2
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(c(c1OC)OC)OC)/C2=O
• InChI: InChI=1S/C25H27NO9S/c1-31-18-8-5-14(23(32-2)24(18)33-3)11-20-22(28)16-7-6-15(12-19(16)35-20)34-13-21(27)26-17(25(29)30)9-10-36-4/h5-8,11-12,17H,9-10,13H2,1-4H3,(H,26,27)(H,29,30)/b20-11-/t17-/m1/s1
• InChIKey: QCGRWVGVWHWXGQ-LELXDKESSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-4-(methylsulfanyl)-2-(2-{[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)butanoic acid
• IUPAC传统名: (2R)-4-(methylsulfanyl)-2-(2-{[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}acetamido)butanoic acid

登记号

• PubChem SID: 164269201
• PubChem CID: 16404978

理论计算性质

• Acid pKa: 3.2087715
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -0.104567505
• LogD (pH = 7.4): -1.2794074
• Log P: 2.1644819
• 摩尔折射率: 133.3698 cm^3
• 极化性: 51.285194 Å^3
• 极化表面积: 129.62 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds