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

• ChemBase编号: 564381
• 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)NCCc1ncsc1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCCc1cscn1
• InChI: InChI=1S/C17H17N3OS/c1-11-3-4-16-14(7-11)15(8-12(2)20-16)17(21)18-6-5-13-9-22-10-19-13/h3-4,7-10H,5-6H2,1-2H3,(H,18,21)
• InChIKey: TYSUKJULIJWSAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.21933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5458043
• LogD (pH = 7.4): 2.5516834
• Log P: 2.551759
• 摩尔折射率: 87.5853 cm^3
• 极化性: 34.35295 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: 2.11
• LOG S: -3.27
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4