3-(oxolan-3-yl)-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole

• ChemBase编号: 609461
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c(noc1c1ccc(CN2CCCC2)cc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C17H21N3O2/c1-2-9-20(8-1)11-13-3-5-14(6-4-13)17-18-16(19-22-17)15-7-10-21-12-15/h3-6,15H,1-2,7-12H2
• InChIKey: TVBXCYPIWGLYLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
• 别名: 5-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.72894925
• LogD (pH = 7.4): 0.77140856
• Log P: 2.693986
• 摩尔折射率: 96.4795 cm^3
• 极化性: 32.964523 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -1.84
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4