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

• ChemBase编号: 516670
• 分子式: C11H13N3O2S
• 平均质量: 251.30482
• 单一同位素质量: 251.07284767
• SMILES: c1(nnc(o1)C)CN(C(=O)Cc1cscc1)C
• Canonical SMILES: O=C(N(Cc1nnc(o1)C)C)Cc1cscc1
• InChI: InChI=1S/C11H13N3O2S/c1-8-12-13-10(16-8)6-14(2)11(15)5-9-3-4-17-7-9/h3-4,7H,5-6H2,1-2H3
• InChIKey: WDVDPELWGSSOTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.066010445
• LogD (pH = 7.4): -0.0660104
• Log P: -0.0660104
• 摩尔折射率: 65.3929 cm^3
• 极化性: 24.108183 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 0.43
• LOG S: -1.4
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4