3-methoxy-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 600256
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: n1(c(=O)c(ccc1)OC)Cc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C15H18N2O3/c1-10-8-16-12(11(2)14(10)20-4)9-17-7-5-6-13(19-3)15(17)18/h5-8H,9H2,1-4H3
• InChIKey: YJNGMXRRDHVGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyridin-2-one
• 别名: 3-methoxy-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62014645
• LogD (pH = 7.4): 1.5083971
• Log P: 1.5639851
• 摩尔折射率: 78.1397 cm^3
• 极化性: 29.062775 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.33
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 4