3-(4-chlorophenyl)-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)propanoic acid

• ChemBase编号: 216772
• 分子式: C25H22ClNO6
• 平均质量: 467.89828
• 单一同位素质量: 467.11356511
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C)c(co3)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H22ClNO6/c1-12-8-19-22(23-21(12)13(2)11-32-23)14(3)17(25(31)33-19)10-20(28)27-18(24(29)30)9-15-4-6-16(26)7-5-15/h4-8,11,18H,9-10H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: UDQGCWHYYSNTFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)propanoic acid
• IUPAC传统名: 3-(4-chlorophenyl)-2-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)propanoic acid

登记号

• PubChem SID: 164272682
• PubChem CID: 16406979

理论计算性质

• Acid pKa: 4.145293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1418593
• LogD (pH = 7.4): 1.4425286
• Log P: 4.5124497
• 摩尔折射率: 122.0988 cm^3
• 极化性: 47.857265 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 6
• 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