4-[(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)methyl]benzamide

• ChemBase编号: 741712
• 分子式: C14H14N2O3
• 平均质量: 258.27256
• 单一同位素质量: 258.10044232
• SMILES: n1(c(=O)c(ccc1)OC)Cc1ccc(C(=O)N)cc1
• Canonical SMILES: COc1cccn(c1=O)Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C14H14N2O3/c1-19-12-3-2-8-16(14(12)18)9-10-4-6-11(7-5-10)13(15)17/h2-8H,9H2,1H3,(H2,15,17)
• InChIKey: MCTSUJZHKGGYCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)methyl]benzamide
• IUPAC传统名: 4-[(3-methoxy-2-oxopyridin-1-yl)methyl]benzamide
• 别名: 4-[(3-methoxy-2-oxopyridin-1(2H)-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.485729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6816538
• LogD (pH = 7.4): 0.68165445
• Log P: 0.6816544
• 摩尔折射率: 73.3516 cm^3
• 极化性: 26.75026 Å^3
• 极化表面积: 72.63 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: 0.14
• LOG S: -2.51
• 极化表面积: 74.32 Å^2
• 可自由旋转的化学键: 4