(3R)-3-(4-chlorophenyl)-4-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}butanoic acid

• ChemBase编号: 218668
• 分子式: C23H24ClNO7
• 平均质量: 461.89216
• 单一同位素质量: 461.12412979
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NC[C@H](CC(=O)O)c1ccc(cc1)Cl)(C)C
• Canonical SMILES: O=C(NC[C@@H](c1ccc(cc1)Cl)CC(=O)O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C23H24ClNO7/c1-23(2)10-18(27)22-17(26)8-16(9-19(22)32-23)31-12-20(28)25-11-14(7-21(29)30)13-3-5-15(24)6-4-13/h3-6,8-9,14,26H,7,10-12H2,1-2H3,(H,25,28)(H,29,30)
• InChIKey: FDRVVAVFTDUHLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-(4-chlorophenyl)-4-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}butanoic acid
• IUPAC传统名: (3R)-3-(4-chlorophenyl)-4-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamido}butanoic acid

登记号

• PubChem SID: 164274578
• PubChem CID: 16408621

理论计算性质

• Acid pKa: 3.8750682
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.568922
• LogD (pH = 7.4): -0.02905482
• Log P: 3.1986744
• 摩尔折射率: 116.2793 cm^3
• 极化性: 45.16296 Å^3
• 极化表面积: 122.16 Å^2
• 可自由旋转的化学键: 8
• 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