N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 745815
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(nc(sc1C)C)C(NC(=O)c1c2c(nc(c1)C)c(ccc2)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(NC(=O)c1cc(C)nc2c1cccc2C)C
• InChI: InChI=1S/C19H21N3OS/c1-10-7-6-8-15-16(9-11(2)20-17(10)15)19(23)21-12(3)18-13(4)24-14(5)22-18/h6-9,12H,1-5H3,(H,21,23)
• InChIKey: KEPNKDNXPBZHRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2,8-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.154151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.645013
• LogD (pH = 7.4): 3.652342
• Log P: 3.652436
• 摩尔折射率: 96.8768 cm^3
• 极化性: 37.875713 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.79
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3