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

• ChemBase编号: 212003
• 分子式: C23H23NO7S
• 平均质量: 457.49622
• 单一同位素质量: 457.11952308
• SMILES: C\1(=C\c2ccc(cc2)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(cc1)OC)/C2=O
• InChI: InChI=1S/C23H23NO7S/c1-29-15-5-3-14(4-6-15)11-20-22(26)17-8-7-16(12-19(17)31-20)30-13-21(25)24-18(23(27)28)9-10-32-2/h3-8,11-12,18H,9-10,13H2,1-2H3,(H,24,25)(H,27,28)/b20-11-/t18-/m1/s1
• InChIKey: LXZHYZGGSOOIFE-HDOAHBKWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267913
• PubChem CID: 16404198

理论计算性质

• Acid pKa: 3.2088163
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.21081708
• LogD (pH = 7.4): -0.9640567
• Log P: 2.4798245
• 摩尔折射率: 120.4434 cm^3
• 极化性: 46.192123 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Conformers
• 分类: Derivatives & analogs of Natural Compounds