6-(3-fluorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 499695
• 分子式: C19H16FN3O2S
• 平均质量: 369.4126432
• 单一同位素质量: 369.09472599
• SMILES: n12c(C(=O)N(Cc3oc(cc3)C)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nc2n(c1)c(cs2)C(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C19H16FN3O2S/c1-12-6-7-15(25-12)9-22(2)18(24)17-11-26-19-21-16(10-23(17)19)13-4-3-5-14(20)8-13/h3-8,10-11H,9H2,1-2H3
• InChIKey: AXDLYAWTYKCKLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluorophenyl)-N-methyl-N-[(5-methyl-2-furyl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1697376
• LogD (pH = 7.4): 3.1712832
• Log P: 3.171303
• 摩尔折射率: 109.3955 cm^3
• 极化性: 37.351303 Å^3
• 极化表面积: 50.75 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: 3.77
• LOG S: -5.79
• 极化表面积: 50.75 Å^2
• 可自由旋转的化学键: 4