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

• ChemBase编号: 205117
• 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)CC)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Cl
• InChI: InChI=1S/C25H22ClNO6/c1-4-20(24(29)30)27-21(28)10-17-12(2)16-9-18-19(14-5-7-15(26)8-6-14)11-32-22(18)13(3)23(16)33-25(17)31/h5-9,11,20H,4,10H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: ALNYIBJJLCTJGH-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}butanoic acid
• IUPAC传统名: 2-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}butanoic acid

登记号

• PubChem SID: 164261027
• PubChem CID: 3394931

理论计算性质

• Acid pKa: 3.4170272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4411645
• LogD (pH = 7.4): 1.1139008
• Log P: 4.5124497
• 摩尔折射率: 122.0988 cm^3
• 极化性: 49.26449 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