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

• ChemBase编号: 212299
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C21H21NO5/c1-13-17-9-8-16(26-3)10-19(17)27-21(24)18(13)11-20(23)22-12-14-4-6-15(25-2)7-5-14/h4-10H,11-12H2,1-3H3,(H,22,23)
• InChIKey: MJUIANQQCFLHEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164268209
• PubChem CID: 4964594

理论计算性质

• Acid pKa: 14.54555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4284956
• LogD (pH = 7.4): 2.4284956
• Log P: 2.4284956
• 摩尔折射率: 100.712 cm^3
• 极化性: 38.905228 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