propan-2-yl 2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetate

• ChemBase编号: 186515
• 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)OCC(=O)OC(C)C)C)Cc1ccccc1
• Canonical SMILES: CC(OC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C23H24O5/c1-14(2)27-21(24)13-26-20-11-10-18-15(3)19(12-17-8-6-5-7-9-17)23(25)28-22(18)16(20)4/h5-11,14H,12-13H2,1-4H3
• InChIKey: QBGTZYZXKLXEOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetate
• IUPAC传统名: isopropyl 2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetate

登记号

• PubChem SID: 164242425
• PubChem CID: 3821220

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8096876
• LogD (pH = 7.4): 4.8096876
• Log P: 4.8096876
• 摩尔折射率: 106.4092 cm^3
• 极化性: 41.387173 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 7
• 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