2-[4-methyl-7-(naphthalen-1-ylmethoxy)-2-oxo-2H-chromen-3-yl]acetic acid

• ChemBase编号: 196813
• 分子式: C23H18O5
• 平均质量: 374.38602
• 单一同位素质量: 374.11542368
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c2c(ccc1)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1cccc2c1cccc2
• InChI: InChI=1S/C23H18O5/c1-14-18-10-9-17(11-21(18)28-23(26)20(14)12-22(24)25)27-13-16-7-4-6-15-5-2-3-8-19(15)16/h2-11H,12-13H2,1H3,(H,24,25)
• InChIKey: LDXDJOSKMQCIOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-7-(naphthalen-1-ylmethoxy)-2-oxo-2H-chromen-3-yl]acetic acid
• IUPAC传统名: [4-methyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]acetic acid

登记号

• PubChem SID: 164252723
• PubChem CID: 1749684

理论计算性质

• Acid pKa: 3.4592557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1281009
• LogD (pH = 7.4): 0.771752
• Log P: 4.1589103
• 摩尔折射率: 103.9801 cm^3
• 极化性: 41.340996 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 5
• 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