1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]-4-(oxolan-2-ylmethyl)piperazine

• ChemBase编号: 459459
• 分子式: C14H22N4O4
• 平均质量: 310.34888
• 单一同位素质量: 310.1641052
• SMILES: c1(nnc(o1)COC)C(=O)N1CCN(CC2OCCC2)CC1
• Canonical SMILES: COCc1nnc(o1)C(=O)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C14H22N4O4/c1-20-10-12-15-16-13(22-12)14(19)18-6-4-17(5-7-18)9-11-3-2-8-21-11/h11H,2-10H2,1H3
• InChIKey: UHVMNADOFDXVLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]-4-(oxolan-2-ylmethyl)piperazine
• IUPAC传统名: 1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]-4-(oxolan-2-ylmethyl)piperazine
• 别名: 1-{[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]carbonyl}-4-(tetrahydrofuran-2-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1309097
• LogD (pH = 7.4): -1.1991776
• Log P: -1.1551254
• 摩尔折射率: 80.5315 cm^3
• 极化性: 30.123869 Å^3
• 极化表面积: 80.93 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: 7
• 质子供体: 0
• Log P: -1.33
• LOG S: -1.64
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 5