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

• ChemBase编号: 765896
• 分子式: C13H15N5O2S
• 平均质量: 305.3555
• 单一同位素质量: 305.09464575
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)c1cn2c(n1)scc2)Cc1nnc(o1)CC
• InChI: InChI=1S/C13H15N5O2S/c1-3-10-15-16-11(20-10)8-17(4-2)12(19)9-7-18-5-6-21-13(18)14-9/h5-7H,3-4,8H2,1-2H3
• InChIKey: VYNUUJFBALOBOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43654972
• LogD (pH = 7.4): 0.43658093
• Log P: 0.4365813
• 摩尔折射率: 90.6936 cm^3
• 极化性: 28.786457 Å^3
• 极化表面积: 76.53 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: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.85
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 5