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

• ChemBase编号: 465734
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCCc1ncsc1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCc1cscn1
• InChI: InChI=1S/C18H19N3OS/c1-3-13-4-5-17-15(9-13)16(8-12(2)21-17)18(22)19-7-6-14-10-23-11-20-14/h4-5,8-11H,3,6-7H2,1-2H3,(H,19,22)
• InChIKey: YKMJLAFHZAXYAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9905365
• LogD (pH = 7.4): 2.9962542
• Log P: 2.9963276
• 摩尔折射率: 92.1863 cm^3
• 极化性: 36.195305 Å^3
• 极化表面积: 54.88 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: 2.64
• LOG S: -3.83
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5