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

• ChemBase编号: 860586
• 分子式: C14H15N3O2S
• 平均质量: 289.3528
• 单一同位素质量: 289.08849774
• SMILES: c1(n2c(nc1C)scc2)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1c(C)nc2n1ccs2)C
• InChI: InChI=1S/C14H15N3O2S/c1-9-4-5-11(19-9)8-16(3)13(18)12-10(2)15-14-17(12)6-7-20-14/h4-7H,8H2,1-3H3
• InChIKey: XBSPNCQUHABNTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.126068
• LogD (pH = 7.4): 1.1268852
• Log P: 1.1268955
• 摩尔折射率: 89.0064 cm^3
• 极化性: 28.545946 Å^3
• 极化表面积: 50.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.92
• 极化表面积: 50.75 Å^2
• 可自由旋转的化学键: 3