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

• ChemBase编号: 217956
• 分子式: C24H25NO5
• 平均质量: 407.459
• 单一同位素质量: 407.17327291
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)NCC(c1ccccc1)O
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C24H25NO5/c1-15(2)14-29-18-9-10-19-16(3)20(24(28)30-22(19)11-18)12-23(27)25-13-21(26)17-7-5-4-6-8-17/h4-11,21,26H,1,12-14H2,2-3H3,(H,25,27)
• InChIKey: RCYWDQQFIKJOTR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273866
• PubChem CID: 16407943

理论计算性质

• Acid pKa: 13.989233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.930443
• LogD (pH = 7.4): 2.930443
• Log P: 2.930443
• 摩尔折射率: 113.656 cm^3
• 极化性: 44.123096 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