4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 192564
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: c1c(=O)[nH]c(cc1NCCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCNc2cc(C)[nH]c(=O)c2)ccc1OC
• InChI: InChI=1S/C16H20N2O3/c1-11-8-13(10-16(19)18-11)17-7-6-12-4-5-14(20-2)15(9-12)21-3/h4-5,8-10H,6-7H2,1-3H3,(H2,17,18,19)
• InChIKey: SFZGIEQYHCWVLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-6-methyl-1H-pyridin-2-one

登记号

• PubChem SID: 164248474
• PubChem CID: 906230

理论计算性质

• Acid pKa: 11.445566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3113853
• LogD (pH = 7.4): 1.3130559
• Log P: 1.3131124
• 摩尔折射率: 84.4828 cm^3
• 极化性: 31.153738 Å^3
• 极化表面积: 59.59 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