2,3,6-trimethyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]quinoline-4-carboxamide

• ChemBase编号: 525936
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCCCn1c(C)cccc1=O)c(c(n2)C)C
• InChI: InChI=1S/C22H25N3O2/c1-14-9-10-19-18(13-14)21(16(3)17(4)24-19)22(27)23-11-6-12-25-15(2)7-5-8-20(25)26/h5,7-10,13H,6,11-12H2,1-4H3,(H,23,27)
• InChIKey: PRFIRRCUKSYTSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trimethyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]quinoline-4-carboxamide
• IUPAC传统名: 2,3,6-trimethyl-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]quinoline-4-carboxamide
• 别名: 2,3,6-trimethyl-N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.525211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.681168
• LogD (pH = 7.4): 2.6943052
• Log P: 2.6944752
• 摩尔折射率: 110.2858 cm^3
• 极化性: 41.65268 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 3.01
• LOG S: -4.42
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5