2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-hydroxyethyl)-N-phenylacetamide

• ChemBase编号: 217798
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2OC)OC)CC(=O)N(c1ccccc1)CCO
• Canonical SMILES: OCCN(c1ccccc1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C22H23NO6/c1-14-16-9-10-18(27-2)21(28-3)20(16)29-22(26)17(14)13-19(25)23(11-12-24)15-7-5-4-6-8-15/h4-10,24H,11-13H2,1-3H3
• InChIKey: ZIQFHZRXAHDFSM-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-(2-hydroxyethyl)-N-phenylacetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(2-hydroxyethyl)-N-phenylacetamide

登记号

• PubChem SID: 164273708
• PubChem CID: 16407793

理论计算性质

• Acid pKa: 10.797161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8955529
• LogD (pH = 7.4): 1.8953811
• Log P: 1.895555
• 摩尔折射率: 107.066 cm^3
• 极化性: 41.376408 Å^3
• 极化表面积: 85.3 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