N,6-dimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 697576
• 分子式: C17H15N5O2S
• 平均质量: 353.3983
• 单一同位素质量: 353.09464575
• SMILES: c1(n2c(nc1C)scc2)C(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1c(C)nc2n1ccs2)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H15N5O2S/c1-11-14(22-8-9-25-17(22)18-11)16(23)21(2)10-13-19-20-15(24-13)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3
• InChIKey: DBIGRJUSQURUMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N,6-dimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N,6-dimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9456412
• LogD (pH = 7.4): 0.94645363
• Log P: 0.946464
• 摩尔折射率: 116.82 cm^3
• 极化性: 35.28894 Å^3
• 极化表面积: 76.53 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: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.51
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4