N-[(8-methoxyquinolin-5-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 685562
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1cn2c(n1)scc2)C
• InChI: InChI=1S/C18H16N4O2S/c1-21(17(23)14-11-22-8-9-25-18(22)20-14)10-12-5-6-15(24-2)16-13(12)4-3-7-19-16/h3-9,11H,10H2,1-2H3
• InChIKey: OULIGBLSNKOFTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.201083
• LogD (pH = 7.4): 2.201544
• Log P: 2.20155
• 摩尔折射率: 107.0093 cm^3
• 极化性: 37.222527 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.85
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4