3-[6-(benzyloxy)pyridin-3-yl]-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 354588
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: c1(=O)c(cc(c([nH]1)C)C)c1cnc(OCc2ccccc2)cc1
• Canonical SMILES: Cc1cc(c2ccc(nc2)OCc2ccccc2)c(=O)[nH]c1C
• InChI: InChI=1S/C19H18N2O2/c1-13-10-17(19(22)21-14(13)2)16-8-9-18(20-11-16)23-12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,21,22)
• InChIKey: BUQVETVVFYTUQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(benzyloxy)pyridin-3-yl]-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[6-(benzyloxy)pyridin-3-yl]-5,6-dimethyl-1H-pyridin-2-one
• 别名: 6'-(benzyloxy)-5,6-dimethyl-3,3'-bipyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.658221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0738034
• LogD (pH = 7.4): 3.0739472
• Log P: 3.0739706
• 摩尔折射率: 91.8309 cm^3
• 极化性: 34.50115 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.71
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 4