6-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}hexanoic acid

• ChemBase编号: 212278
• 分子式: C27H27NO6
• 平均质量: 461.50638
• 单一同位素质量: 461.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C)NCCCCCC(=O)O
• InChI: InChI=1S/C27H27NO6/c1-16-7-9-18(10-8-16)22-15-33-23-14-24-19(12-21(22)23)17(2)20(27(32)34-24)13-25(29)28-11-5-3-4-6-26(30)31/h7-10,12,14-15H,3-6,11,13H2,1-2H3,(H,28,29)(H,30,31)
• InChIKey: MDKHJHRKUTVPQK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268188
• PubChem CID: 4964552

理论计算性质

• Acid pKa: 4.5326753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2213266
• LogD (pH = 7.4): 1.4495559
• Log P: 4.23193
• 摩尔折射率: 126.9325 cm^3
• 极化性: 51.07904 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 9
• 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