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

• ChemBase编号: 396812
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: n1(c(=O)c(ccc1)OC)Cc1c(c(ccn1)OC)OC
• Canonical SMILES: COc1c(OC)ccnc1Cn1cccc(c1=O)OC
• InChI: InChI=1S/C14H16N2O4/c1-18-11-6-7-15-10(13(11)20-3)9-16-8-4-5-12(19-2)14(16)17/h4-8H,9H2,1-3H3
• InChIKey: GIKHQZPVIMPETP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.16571741
• LogD (pH = 7.4): 0.3759269
• Log P: 0.37947106
• 摩尔折射率: 74.5205 cm^3
• 极化性: 28.079002 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.78
• 极化表面积: 62.58 Å^2
• 可自由旋转的化学键: 5