2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide

• ChemBase编号: 214728
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NCc1ccc(cc1)OC)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C22H23NO5/c1-13-9-18(27-4)21-14(2)17(22(25)28-19(21)10-13)11-20(24)23-12-15-5-7-16(26-3)8-6-15/h5-10H,11-12H2,1-4H3,(H,23,24)
• InChIKey: HTRKUAPVSXVEKJ-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-[(4-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164270638
• PubChem CID: 4968130

理论计算性质

• Acid pKa: 14.590202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.941917
• LogD (pH = 7.4): 2.941917
• Log P: 2.941917
• 摩尔折射率: 105.7532 cm^3
• 极化性: 40.669983 Å^3
• 极化表面积: 73.86 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