2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(2-hydroxy-2-phenylethyl)acetamide

• ChemBase编号: 216614
• 分子式: C25H27NO5
• 平均质量: 421.48558
• 单一同位素质量: 421.18892297
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)NCC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C
• InChI: InChI=1S/C25H27NO5/c1-15(2)14-30-22-11-10-19-16(3)20(25(29)31-24(19)17(22)4)12-23(28)26-13-21(27)18-8-6-5-7-9-18/h5-11,21,27H,1,12-14H2,2-4H3,(H,26,28)
• InChIKey: RAYAWAFYCVIWPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(2-hydroxy-2-phenylethyl)acetamide
• IUPAC传统名: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(2-hydroxy-2-phenylethyl)acetamide

登记号

• PubChem SID: 164272524
• PubChem CID: 16406885

理论计算性质

• Acid pKa: 13.997789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4438643
• LogD (pH = 7.4): 3.4438643
• Log P: 3.4438643
• 摩尔折射率: 118.6972 cm^3
• 极化性: 45.88907 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8
• 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