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

• ChemBase编号: 565543
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: n1c(scc1CC(=O)N(Cc1nnc(o1)CC)C)c1ccccc1
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H18N4O2S/c1-3-14-19-20-15(23-14)10-21(2)16(22)9-13-11-24-17(18-13)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
• InChIKey: IJPGGRQMTIYXHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9233476
• LogD (pH = 7.4): 1.9234949
• Log P: 1.9234968
• 摩尔折射率: 102.852 cm^3
• 极化性: 35.278378 Å^3
• 极化表面积: 72.12 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: 0.43
• LOG S: -2.06
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6