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

• ChemBase编号: 200887
• 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(c(c(o1)C)C)c2)C)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H22ClNO6/c1-12-14(3)32-21-11-22-18(9-17(12)21)13(2)19(25(31)33-22)10-23(28)27-20(24(29)30)8-15-4-6-16(26)7-5-15/h4-7,9,11,20H,8,10H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: ZUQUGOLIFWHCDY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256797
• PubChem CID: 5122056

理论计算性质

• Acid pKa: 3.4977598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2047594
• LogD (pH = 7.4): 0.8225362
• Log P: 4.19859
• 摩尔折射率: 122.2073 cm^3
• 极化性: 47.85411 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