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

• ChemBase编号: 319759
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1c(noc1CCC(=O)NCc1nnc(s1)CC)c1ccccc1
• Canonical SMILES: CCc1nnc(s1)CNC(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H17N5O2S/c1-2-14-19-20-15(24-14)10-17-12(22)8-9-13-18-16(21-23-13)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,17,22)
• InChIKey: ASPVVXDLFBJJSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.833639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8740854
• LogD (pH = 7.4): 1.8740859
• Log P: 1.8740873
• 摩尔折射率: 102.4765 cm^3
• 极化性: 34.447727 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.25
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 7