2,6-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 396254
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCCc1nccs1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCCc1nccs1
• InChI: InChI=1S/C17H17N3OS/c1-11-3-4-15-13(9-11)14(10-12(2)20-15)17(21)19-6-5-16-18-7-8-22-16/h3-4,7-10H,5-6H2,1-2H3,(H,19,21)
• InChIKey: SPXUXGHGMQAVKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-4-carboxamide
• 别名: 2,6-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.21892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.537404
• LogD (pH = 7.4): 2.543377
• Log P: 2.5434535
• 摩尔折射率: 87.4345 cm^3
• 极化性: 34.354416 Å^3
• 极化表面积: 54.88 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: 3.07
• LOG S: -4.09
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4