N-[(2-ethoxypyridin-3-yl)methyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 436306
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C17H21N3O3/c1-3-23-17-14(7-5-10-18-17)12-19-15(21)9-11-20-13(2)6-4-8-16(20)22/h4-8,10H,3,9,11-12H2,1-2H3,(H,19,21)
• InChIKey: NMBMDUZVRRMBSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-[(2-ethoxypyridin-3-yl)methyl]-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.214179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8741239
• LogD (pH = 7.4): 0.87472737
• Log P: 0.87473506
• 摩尔折射率: 90.245 cm^3
• 极化性: 33.421394 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.24
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7