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

• ChemBase编号: 461142
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: n1c(noc1CN1CCN(CCC1)C)c1cscc1
• Canonical SMILES: CN1CCCN(CC1)Cc1onc(n1)c1ccsc1
• InChI: InChI=1S/C13H18N4OS/c1-16-4-2-5-17(7-6-16)9-12-14-13(15-18-12)11-3-8-19-10-11/h3,8,10H,2,4-7,9H2,1H3
• InChIKey: JIOKPFNPKXLJQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0592874
• LogD (pH = 7.4): 0.7262674
• Log P: 1.8852408
• 摩尔折射率: 87.9762 cm^3
• 极化性: 29.604336 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -1.52
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3