2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-(2-phenylethyl)acetamide

• ChemBase编号: 213989
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NCCc1ccccc1)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H23NO4/c1-14-11-18(26-3)21-15(2)17(22(25)27-19(21)12-14)13-20(24)23-10-9-16-7-5-4-6-8-16/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,24)
• InChIKey: HAJDYMCSGXBFIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide

登记号

• PubChem SID: 164269899
• PubChem CID: 4869246

理论计算性质

• Acid pKa: 14.722425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3882494
• LogD (pH = 7.4): 3.3882494
• Log P: 3.3882494
• 摩尔折射率: 104.045 cm^3
• 极化性: 39.98965 Å^3
• 极化表面积: 64.63 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