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

• ChemBase编号: 761721
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(C(=O)c1ccc([nH]c1=O)c1ccccc1)C
• InChI: InChI=1S/C17H19N3O3/c1-18-15(21)10-11-20(2)17(23)13-8-9-14(19-16(13)22)12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: JRKJXUFIFXKIQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[N-methyl-1-(2-oxo-6-phenyl-1,2-dihydropyridin-3-yl)formamido]propanamide
• IUPAC传统名: N-methyl-3-[N-methyl-1-(2-oxo-6-phenyl-1H-pyridin-3-yl)formamido]propanamide
• 别名: N-methyl-N-[3-(methylamino)-3-oxopropyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.109235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3258611
• LogD (pH = 7.4): -0.3266022
• Log P: -0.32585147
• 摩尔折射率: 88.9212 cm^3
• 极化性: 33.078503 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.43
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 5