3-{7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoic acid

• ChemBase编号: 196308
• 分子式: C23H24O5
• 平均质量: 380.43366
• 单一同位素质量: 380.16237387
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(ccc(c1)C)C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cc(C)ccc1C
• InChI: InChI=1S/C23H24O5/c1-13-5-6-14(2)17(11-13)12-27-20-9-7-18-15(3)19(8-10-21(24)25)23(26)28-22(18)16(20)4/h5-7,9,11H,8,10,12H2,1-4H3,(H,24,25)
• InChIKey: DQUPLLQJGAIJDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoic acid
• IUPAC传统名: 3-{7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}propanoic acid

登记号

• PubChem SID: 164252218
• PubChem CID: 1800548

理论计算性质

• Acid pKa: 3.7977922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4499383
• LogD (pH = 7.4): 1.8908713
• Log P: 5.1542664
• 摩尔折射率: 107.2545 cm^3
• 极化性: 40.977543 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