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

• ChemBase编号: 213107
• 分子式: C24H25NO8S
• 平均质量: 487.5222
• 单一同位素质量: 487.13008777
• SMILES: C\1(=C\c2cc(c(cc2)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(c1)OC)OC)/C2=O
• InChI: InChI=1S/C24H25NO8S/c1-30-18-7-4-14(10-20(18)31-2)11-21-23(27)16-6-5-15(12-19(16)33-21)32-13-22(26)25-17(24(28)29)8-9-34-3/h4-7,10-12,17H,8-9,13H2,1-3H3,(H,25,26)(H,28,29)/b21-11-/t17-/m1/s1
• InChIKey: XOQPAXCVLHSERS-BYINCCNUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269017
• PubChem CID: 16404857

理论计算性质

• Acid pKa: 3.2088144
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.05314401
• LogD (pH = 7.4): -1.1217283
• Log P: 2.322153
• 摩尔折射率: 126.9066 cm^3
• 极化性: 48.736458 Å^3
• 极化表面积: 120.39 Å^2
• 可自由旋转的化学键: 11
• 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