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

• ChemBase编号: 207648
• 分子式: C24H20ClNO6S
• 平均质量: 485.9367
• 单一同位素质量: 485.06998605
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Cl)c2)C)CC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Cl
• InChI: InChI=1S/C24H20ClNO6S/c1-12-15-7-17-18(13-3-5-14(25)6-4-13)10-31-20(17)9-21(15)32-24(30)16(12)8-22(27)26-19(11-33-2)23(28)29/h3-7,9-10,19H,8,11H2,1-2H3,(H,26,27)(H,28,29)/t19-/m0/s1
• InChIKey: YUSSFIDCSIUNBL-IBGZPJMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263558
• PubChem CID: 1780460

理论计算性质

• Acid pKa: 3.38102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8063536
• LogD (pH = 7.4): 0.5044314
• Log P: 3.9120672
• 摩尔折射率: 124.9109 cm^3
• 极化性: 50.565384 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