N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 388773
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1cc(=O)c2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H19N3O2/c1-3-13-8-9-14(20-11-13)12-22(2)19(24)17-10-18(23)15-6-4-5-7-16(15)21-17/h4-11H,3,12H2,1-2H3,(H,21,23)
• InChIKey: VQJCTZZVPXEUFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.281086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7147076
• LogD (pH = 7.4): 2.712743
• Log P: 2.7642286
• 摩尔折射率: 95.5153 cm^3
• 极化性: 35.099808 Å^3
• 极化表面积: 62.3 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: 2.74
• LOG S: -2.58
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4