N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 793960
• 分子式: C20H17FN4O2S
• 平均质量: 396.4379832
• 单一同位素质量: 396.10562502
• SMILES: n12c(C(=O)N(Cc3noc(c3)C3CC3)C)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(Cc1noc(c1)C1CC1)C
• InChI: InChI=1S/C20H17FN4O2S/c1-24(9-15-8-18(27-23-15)13-2-3-13)19(26)17-11-28-20-22-16(10-25(17)20)12-4-6-14(21)7-5-12/h4-8,10-11,13H,2-3,9H2,1H3
• InChIKey: XBBPPNFORVFDDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[(5-cyclopropylisoxazol-3-yl)methyl]-6-(4-fluorophenyl)-N-methylimidazo[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): 2.97924
• LogD (pH = 7.4): 2.9808228
• Log P: 2.980843
• 摩尔折射率: 115.1178 cm^3
• 极化性: 39.443264 Å^3
• 极化表面积: 63.64 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.6
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 5