5-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 536640
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2c(nns2)C)CCC1
• Canonical SMILES: Cc1nnsc1CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H17N5OS/c1-11-14(23-20-18-11)10-21-9-5-8-13(21)16-17-15(19-22-16)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3
• InChIKey: ZBIGJSYFYKQBMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole
• 别名: 5-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-pyrrolidinyl}-3-phenyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.230345
• LogD (pH = 7.4): 3.1722443
• Log P: 3.2175097
• 摩尔折射率: 100.5274 cm^3
• 极化性: 34.011333 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.1
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4