2-{4,8-dimethyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2-oxo-2H-chromen-3-yl}acetic acid

• ChemBase编号: 196617
• 分子式: C25H22O5
• 平均质量: 402.43918
• 单一同位素质量: 402.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c2c(ccc1C)cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C25H22O5/c1-14-8-9-17-6-4-5-7-19(17)21(14)13-29-22-11-10-18-15(2)20(12-23(26)27)25(28)30-24(18)16(22)3/h4-11H,12-13H2,1-3H3,(H,26,27)
• InChIKey: AEMMJJOVZSSGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,8-dimethyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2-oxo-2H-chromen-3-yl}acetic acid
• IUPAC传统名: {4,8-dimethyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2-oxochromen-3-yl}acetic acid

登记号

• PubChem SID: 164252527
• PubChem CID: 1749261

理论计算性质

• Acid pKa: 3.6120274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3019989
• LogD (pH = 7.4): 1.8469485
• Log P: 5.185753
• 摩尔折射率: 114.0625 cm^3
• 极化性: 44.873043 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds