2-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)benzamide

• ChemBase编号: 217708
• 分子式: C23H22N2O5
• 平均质量: 406.43118
• 单一同位素质量: 406.15287181
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C23H22N2O5/c1-13(2)12-29-15-8-9-16-14(3)18(23(28)30-20(16)10-15)11-21(26)25-19-7-5-4-6-17(19)22(24)27/h4-10H,1,11-12H2,2-3H3,(H2,24,27)(H,25,26)
• InChIKey: ZRHIFZZYQODPPT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273618
• PubChem CID: 16407705

理论计算性质

• Acid pKa: 10.922984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.354512
• LogD (pH = 7.4): 3.354384
• Log P: 3.3545136
• 摩尔折射率: 113.7177 cm^3
• 极化性: 42.658768 Å^3
• 极化表面积: 107.72 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