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

• ChemBase编号: 532210
• 分子式: C13H14N2O3
• 平均质量: 246.26186
• 单一同位素质量: 246.10044232
• SMILES: n1(c(=O)c(ccc1)OC)Cc1c(nccc1)OC
• Canonical SMILES: COc1ncccc1Cn1cccc(c1=O)OC
• InChI: InChI=1S/C13H14N2O3/c1-17-11-6-4-8-15(13(11)16)9-10-5-3-7-14-12(10)18-2/h3-8H,9H2,1-2H3
• InChIKey: LPAXSPFGEVOIEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-[(2-methoxypyridin-3-yl)methyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-[(2-methoxypyridin-3-yl)methyl]pyridin-2-one
• 别名: 3-methoxy-1-[(2-methoxypyridin-3-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): 1.049474
• LogD (pH = 7.4): 1.0501198
• Log P: 1.050128
• 摩尔折射率: 68.893 cm^3
• 极化性: 25.542473 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: 0.73
• LOG S: -1.62
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 4