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

• ChemBase编号: 205936
• 分子式: C26H24ClNO6
• 平均质量: 481.92486
• 单一同位素质量: 481.12921517
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)CCC)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Cl
• InChI: InChI=1S/C26H24ClNO6/c1-4-5-21(25(30)31)28-22(29)11-18-13(2)17-10-19-20(15-6-8-16(27)9-7-15)12-33-23(19)14(3)24(17)34-26(18)32/h6-10,12,21H,4-5,11H2,1-3H3,(H,28,29)(H,30,31)
• InChIKey: MLPCEGZRKGNKTO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261846
• PubChem CID: 4356558

理论计算性质

• Acid pKa: 3.493154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9587612
• LogD (pH = 7.4): 1.5795994
• Log P: 4.9570184
• 摩尔折射率: 126.6998 cm^3
• 极化性: 51.104008 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