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

• ChemBase编号: 471005
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: n12c(C(=O)N(Cc3nnc(o3)CC)CC)csc1nc(c2)c1ccccc1
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1ccccc1)Cc1nnc(o1)CC
• InChI: InChI=1S/C19H19N5O2S/c1-3-16-21-22-17(26-16)11-23(4-2)18(25)15-12-27-19-20-14(10-24(15)19)13-8-6-5-7-9-13/h5-10,12H,3-4,11H2,1-2H3
• InChIKey: AGDYRCPXSLYAOE-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]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.00222
• LogD (pH = 7.4): 2.0037878
• Log P: 2.0038078
• 摩尔折射率: 115.7073 cm^3
• 极化性: 39.608532 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.6
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 6