N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 361610
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: n1c(oc(n1)CN(C(=O)Cc1nc(sc1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1nnc(o1)c1ccccc1)C)Cc1csc(n1)C
• InChI: InChI=1S/C16H16N4O2S/c1-11-17-13(10-23-11)8-15(21)20(2)9-14-18-19-16(22-14)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
• InChIKey: BNXZVBSMSDVYFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2216036
• LogD (pH = 7.4): 1.2229439
• Log P: 1.222961
• 摩尔折射率: 98.2251 cm^3
• 极化性: 33.444767 Å^3
• 极化表面积: 72.12 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: -0.1
• LOG S: -2.82
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5