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

• ChemBase编号: 627706
• 分子式: C16H15N3O2S
• 平均质量: 313.3742
• 单一同位素质量: 313.08849774
• SMILES: n1c(noc1CN(C(=O)Cc1cscc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccc1)C)Cc1cscc1
• InChI: InChI=1S/C16H15N3O2S/c1-19(15(20)9-12-7-8-22-11-12)10-14-17-16(18-21-14)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3
• InChIKey: HCZPTZWTJFRHSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(thiophen-3-yl)acetamide
• 别名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-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): 3.1040378
• LogD (pH = 7.4): 3.1040378
• Log P: 3.1040378
• 摩尔折射率: 96.0538 cm^3
• 极化性: 32.540344 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.0
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5