N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 677936
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(nc(sc1)CCC)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C19H21N3O2S/c1-3-5-17-22-15(12-25-17)19(23)20-10-11-24-16-7-4-6-14-9-8-13(2)21-18(14)16/h4,6-9,12H,3,5,10-11H2,1-2H3,(H,20,23)
• InChIKey: OGPGYJKVXHQSLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.58629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2895448
• LogD (pH = 7.4): 3.2933996
• Log P: 3.293449
• 摩尔折射率: 97.6031 cm^3
• 极化性: 38.723537 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.26
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7