N,1-dimethyl-4-oxo-N-[1-(pyridin-3-yl)propyl]-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 564647
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(C(=O)N(C(c2cnccc2)CC)C)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: CCC(N(C(=O)c1cn(C)c2c(c1=O)cccc2)C)c1cccnc1
• InChI: InChI=1S/C20H21N3O2/c1-4-17(14-8-7-11-21-12-14)23(3)20(25)16-13-22(2)18-10-6-5-9-15(18)19(16)24/h5-13,17H,4H2,1-3H3
• InChIKey: SKGVOHWMFDNHGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-4-oxo-N-[1-(pyridin-3-yl)propyl]-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N,1-dimethyl-4-oxo-N-[1-(pyridin-3-yl)propyl]quinoline-3-carboxamide
• 别名: N,1-dimethyl-4-oxo-N-(1-pyridin-3-ylpropyl)-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.390803
• LogD (pH = 7.4): 2.4584599
• Log P: 2.459413
• 摩尔折射率: 98.3419 cm^3
• 极化性: 37.01714 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.19
• LOG S: -1.36
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4