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

• ChemBase编号: 861203
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: n1c(noc1CN(C(=O)CCc1cscc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccc1)C)CCc1cscc1
• InChI: InChI=1S/C17H17N3O2S/c1-20(16(21)8-7-13-9-10-23-12-13)11-15-18-17(19-22-15)14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3
• InChIKey: YTZYSVILCLDEFD-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]-3-(thiophen-3-yl)propanamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-(thiophen-3-yl)propanamide
• 别名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-(3-thienyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.524277
• LogD (pH = 7.4): 3.524277
• Log P: 3.524277
• 摩尔折射率: 100.6548 cm^3
• 极化性: 34.378933 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.46
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6