2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide

• ChemBase编号: 219194
• 分子式: C18H23NO6
• 平均质量: 349.37832
• 单一同位素质量: 349.15253746
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NC(CO)(C)C)C
• Canonical SMILES: OCC(NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)OC)(C)C
• InChI: InChI=1S/C18H23NO6/c1-10-12(8-15(21)19-18(2,3)9-20)17(22)25-14-7-11(23-4)6-13(24-5)16(10)14/h6-7,20H,8-9H2,1-5H3,(H,19,21)
• InChIKey: ZXZMYBBRKJAMEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
• IUPAC传统名: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide

登记号

• PubChem SID: 164275104
• PubChem CID: 16409109

理论计算性质

• Acid pKa: 13.616161
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.71107215
• LogD (pH = 7.4): 0.71107197
• Log P: 0.7110722
• 摩尔折射率: 91.4487 cm^3
• 极化性: 35.50922 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 6
• 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