5-methoxy-N-methyl-4-oxo-N-[1-(pyridin-2-yl)propyl]-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 372163
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(C(=O)N(C(c2ncccc2)CC)C)cc(=O)c(c[nH]1)OC
• Canonical SMILES: CCC(N(C(=O)c1[nH]cc(c(=O)c1)OC)C)c1ccccn1
• InChI: InChI=1S/C16H19N3O3/c1-4-13(11-7-5-6-8-17-11)19(2)16(21)12-9-14(20)15(22-3)10-18-12/h5-10,13H,4H2,1-3H3,(H,18,20)
• InChIKey: JIKWKDSKSLDMRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-methyl-4-oxo-N-[1-(pyridin-2-yl)propyl]-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-N-methyl-4-oxo-N-[1-(pyridin-2-yl)propyl]-1H-pyridine-2-carboxamide
• 别名: 5-methoxy-N-methyl-4-oxo-N-(1-pyridin-2-ylpropyl)-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.237767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0729917
• LogD (pH = 7.4): 1.0812032
• Log P: 1.0873499
• 摩尔折射率: 84.2073 cm^3
• 极化性: 31.596615 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: -0.86
• LOG S: -0.67
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5