2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

• ChemBase编号: 571428
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: n1c(onc1C(C)C)C1N(CC(=O)Nc2sc(nn2)CCC)CCC1
• Canonical SMILES: CCCc1nnc(s1)NC(=O)CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C16H24N6O2S/c1-4-6-13-19-20-16(25-13)17-12(23)9-22-8-5-7-11(22)15-18-14(10(2)3)21-24-15/h10-11H,4-9H2,1-3H3,(H,17,20,23)
• InChIKey: KBJGXUQRAHSQPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
• IUPAC传统名: 2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
• 别名: 2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.302224
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5799072
• LogD (pH = 7.4): 2.646334
• Log P: 2.6477842
• 摩尔折射率: 98.4909 cm^3
• 极化性: 35.994152 Å^3
• 极化表面积: 97.04 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: 7
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.75
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 7