1-({5-[1-(methoxymethyl)cyclobutyl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine

• ChemBase编号: 358979
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: n1c(C2(COC)CCC2)onc1CN1CCN(CC1)C
• Canonical SMILES: COCC1(CCC1)c1onc(n1)CN1CCN(CC1)C
• InChI: InChI=1S/C14H24N4O2/c1-17-6-8-18(9-7-17)10-12-15-13(20-16-12)14(11-19-2)4-3-5-14/h3-11H2,1-2H3
• InChIKey: JUYMKVAYYFBOCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(methoxymethyl)cyclobutyl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({5-[1-(methoxymethyl)cyclobutyl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine
• 别名: 1-({5-[1-(methoxymethyl)cyclobutyl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8718926
• LogD (pH = 7.4): 0.82430613
• Log P: 1.2689362
• 摩尔折射率: 78.2454 cm^3
• 极化性: 29.761599 Å^3
• 极化表面积: 54.63 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: 0.0
• LOG S: -0.24
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5