1-methyl-4-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane

• ChemBase编号: 525359
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: n1c(noc1CN1CCN(CCC1)C)C1COCC1
• Canonical SMILES: CN1CCCN(CC1)Cc1onc(n1)C1CCOC1
• InChI: InChI=1S/C13H22N4O2/c1-16-4-2-5-17(7-6-16)9-12-14-13(15-19-12)11-3-8-18-10-11/h11H,2-10H2,1H3
• InChIKey: BNWKAVASUULQAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5868692
• LogD (pH = 7.4): -0.80524987
• Log P: 0.33435288
• 摩尔折射率: 74.0794 cm^3
• 极化性: 27.926706 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.17
• LOG S: 0.01
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 3