(3R)-3-(4-chlorophenyl)-4-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid

• ChemBase编号: 218074
• 分子式: C25H22ClNO6
• 平均质量: 467.89828
• 单一同位素质量: 467.11356511
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NC[C@H](CC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NC[C@@H](c1ccc(cc1)Cl)CC(=O)O
• InChI: InChI=1S/C25H22ClNO6/c1-13-12-32-21-10-22-19(8-18(13)21)14(2)20(25(31)33-22)9-23(28)27-11-16(7-24(29)30)15-3-5-17(26)6-4-15/h3-6,8,10,12,16H,7,9,11H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: FDQMRIOHTIALND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-(4-chlorophenyl)-4-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid
• IUPAC传统名: (3R)-3-(4-chlorophenyl)-4-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)butanoic acid

登记号

• PubChem SID: 164273984
• PubChem CID: 16408055

理论计算性质

• Acid pKa: 3.948271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.239182
• LogD (pH = 7.4): 0.61040306
• Log P: 3.7983885
• 摩尔折射率: 121.9657 cm^3
• 极化性: 47.930096 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 7
• 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