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

• ChemBase编号: 219060
• 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)Nc1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C24H25NO5/c1-15(2)14-29-19-8-9-20-16(3)21(24(28)30-22(20)12-19)13-23(27)25-18-6-4-17(5-7-18)10-11-26/h4-9,12,26H,1,10-11,13-14H2,2-3H3,(H,25,27)
• InChIKey: ZVRRMHKLFWCOCC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274970
• PubChem CID: 16408984

理论计算性质

• 极化性: 44.037033 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
• Acid pKa: 10.95894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3751833
• LogD (pH = 7.4): 3.3750648
• Log P: 3.3751848
• 摩尔折射率: 116.2102 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds