N,6-dimethyl-2-oxo-N-[1-(pyridin-3-yl)pentyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 620581
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(C(=O)N(C(c2cnccc2)CCCC)C)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: CCCCC(N(C(=O)c1cc(=O)[nH]c2c1cc(C)cc2)C)c1cccnc1
• InChI: InChI=1S/C22H25N3O2/c1-4-5-8-20(16-7-6-11-23-14-16)25(3)22(27)18-13-21(26)24-19-10-9-15(2)12-17(18)19/h6-7,9-14,20H,4-5,8H2,1-3H3,(H,24,26)
• InChIKey: SMQSLKSPVGPTIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-oxo-N-[1-(pyridin-3-yl)pentyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N,6-dimethyl-2-oxo-N-[1-(pyridin-3-yl)pentyl]-1H-quinoline-4-carboxamide
• 别名: N,6-dimethyl-2-oxo-N-(1-pyridin-3-ylpentyl)-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.629127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5084982
• LogD (pH = 7.4): 3.5761425
• Log P: 3.577096
• 摩尔折射率: 108.5357 cm^3
• 极化性: 40.700336 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.0
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 6