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

• ChemBase编号: 496427
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: n1c(onc1C(C)C)C1N(Cc2c(nns2)C(C)C)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1snnc1C(C)C)C
• InChI: InChI=1S/C15H23N5OS/c1-9(2)13-12(22-19-17-13)8-20-7-5-6-11(20)15-16-14(10(3)4)18-21-15/h9-11H,5-8H2,1-4H3
• InChIKey: LIJZBBSHWLFOHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-(1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-{1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-pyrrolidinyl}-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): 3.043908
• LogD (pH = 7.4): 3.7239234
• Log P: 3.7454329
• 摩尔折射率: 88.1435 cm^3
• 极化性: 32.89525 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.42
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5