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

• ChemBase编号: 206690
• 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)NCCCC(=O)O)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Cl)NCCCC(=O)O
• InChI: InChI=1S/C25H22ClNO6/c1-13-17-10-19-20(15-5-7-16(26)8-6-15)12-32-23(19)14(2)24(17)33-25(31)18(13)11-21(28)27-9-3-4-22(29)30/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: FBMQPUJEKPLAPW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262600
• PubChem CID: 1776888

理论计算性质

• 摩尔折射率: 122.5353 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: 7
• 里宾斯基五规则: true
• Acid pKa: 3.8167071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2607744
• LogD (pH = 7.4): 0.6922059
• Log P: 3.9468372

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds