2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]acetamide

• ChemBase编号: 219364
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)Nc1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C22H23NO6/c1-13-16-8-9-18(27-2)21(28-3)20(16)29-22(26)17(13)12-19(25)23-15-6-4-14(5-7-15)10-11-24/h4-9,24H,10-12H2,1-3H3,(H,23,25)
• InChIKey: ZTYFZVYJAWDBBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]acetamide

登记号

• PubChem SID: 164275274
• PubChem CID: 4868978

理论计算性质

• Acid pKa: 10.943185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2429008
• LogD (pH = 7.4): 2.242778
• Log P: 2.2429025
• 摩尔折射率: 109.2287 cm^3
• 极化性: 41.29916 Å^3
• 极化表面积: 94.09 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