5-methyl-N-[(2-methylphenyl)(thiophen-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 737034
• 分子式: C16H15N3O2S
• 平均质量: 313.3742
• 单一同位素质量: 313.08849774
• SMILES: c1(nnc(o1)C)C(=O)NC(c1sccc1)c1c(C)cccc1
• Canonical SMILES: Cc1nnc(o1)C(=O)NC(c1ccccc1C)c1cccs1
• InChI: InChI=1S/C16H15N3O2S/c1-10-6-3-4-7-12(10)14(13-8-5-9-22-13)17-15(20)16-19-18-11(2)21-16/h3-9,14H,1-2H3,(H,17,20)
• InChIKey: ANEAVIVDFCSXSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(2-methylphenyl)(thiophen-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: 5-methyl-N-[(2-methylphenyl)(thiophen-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
• 别名: 5-methyl-N-[(2-methylphenyl)(2-thienyl)methyl]-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.0427065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4646275
• LogD (pH = 7.4): 2.464619
• Log P: 2.4646275
• 摩尔折射率: 85.7031 cm^3
• 极化性: 31.526674 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.92
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4