3-(4-chlorophenyl)-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase编号: 198933
• 分子式: C25H22ClNO6
• 平均质量: 467.89828
• 单一同位素质量: 467.11356511
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H22ClNO6/c1-12-11-32-22-14(3)23-18(9-17(12)22)13(2)19(25(31)33-23)10-21(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: SZQAHMSGFZFOIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
• IUPAC传统名: 3-(4-chlorophenyl)-2-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

登记号

• PubChem SID: 164254843
• PubChem CID: 5200061

理论计算性质

• Acid pKa: 3.506043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5265841
• LogD (pH = 7.4): 1.1388776
• Log P: 4.5124497
• 摩尔折射率: 122.0988 cm^3
• 极化性: 47.8567 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