3-{4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2-oxo-2H-chromen-3-yl}propanoic acid

• ChemBase编号: 198320
• 分子式: C25H22O5
• 平均质量: 402.43918
• 单一同位素质量: 402.1467238
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c2c(ccc1C)cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C25H22O5/c1-15-7-8-17-5-3-4-6-21(17)22(15)14-29-18-9-10-19-16(2)20(11-12-24(26)27)25(28)30-23(19)13-18/h3-10,13H,11-12,14H2,1-2H3,(H,26,27)
• InChIKey: QNGUBXKJUIGLQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2-oxo-2H-chromen-3-yl}propanoic acid
• IUPAC传统名: 3-{4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2-oxochromen-3-yl}propanoic acid

登记号

• PubChem SID: 164254230
• PubChem CID: 1802089

理论计算性质

• Acid pKa: 3.651039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2708027
• LogD (pH = 7.4): 1.79236
• Log P: 5.1169004
• 摩尔折射率: 113.6223 cm^3
• 极化性: 44.949173 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds