6-(4-fluorophenyl)-N-methyl-N-(quinolin-6-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 400873
• 分子式: C23H17FN4OS
• 平均质量: 416.4706832
• 单一同位素质量: 416.1107104
• SMILES: n12c(C(=O)N(Cc3cc4c(nccc4)cc3)C)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C23H17FN4OS/c1-27(12-15-4-9-19-17(11-15)3-2-10-25-19)22(29)21-14-30-23-26-20(13-28(21)23)16-5-7-18(24)8-6-16/h2-11,13-14H,12H2,1H3
• InChIKey: ZYBCFMXWTXGGAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N-methyl-N-(quinolin-6-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-N-methyl-N-(quinolin-6-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-fluorophenyl)-N-methyl-N-(6-quinolinylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0312157
• LogD (pH = 7.4): 4.0686507
• Log P: 4.0691495
• 摩尔折射率: 125.7762 cm^3
• 极化性: 45.297565 Å^3
• 极化表面积: 50.5 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: 3.99
• LOG S: -6.46
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4