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

• ChemBase编号: 522143
• 分子式: C14H18ClN3OS
• 平均质量: 311.83022
• 单一同位素质量: 311.08591089
• SMILES: n1c(onc1C(C)C)C1N(Cc2sc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(s1)CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C14H18ClN3OS/c1-9(2)13-16-14(19-17-13)11-4-3-7-18(11)8-10-5-6-12(15)20-10/h5-6,9,11H,3-4,7-8H2,1-2H3
• InChIKey: WLWRAMINCQLZTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl}-3-isopropyl-1,2,4-oxadiazole
• 别名: 5-{1-[(5-chloro-2-thienyl)methyl]-2-pyrrolidinyl}-3-isopropyl-1,2,4-oxadiazole

理论计算性质

Provided by Chembridge

• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.69

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5506256
• LogD (pH = 7.4): 4.3145275
• Log P: 4.342025
• 摩尔折射率: 81.1231 cm^3
• 极化性: 31.105875 Å^3
• 极化表面积: 42.16 Å^2