4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-oxazepane

• ChemBase编号: 860151
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: n1c(onc1C)c1cnc(N2CCCOCC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCOCCC1
• InChI: InChI=1S/C13H16N4O2/c1-10-15-13(19-16-10)11-3-4-12(14-9-11)17-5-2-7-18-8-6-17/h3-4,9H,2,5-8H2,1H3
• InChIKey: MBVOLLAYTLBKJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-oxazepane
• IUPAC传统名: 4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-oxazepane
• 别名: 4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-oxazepane

理论计算性质

JChem

• 摩尔折射率: 82.9252 cm^3
• 极化性: 26.911633 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.651931
• LogD (pH = 7.4): 1.731338
• Log P: 1.7324554

Provided by Chembridge

• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.31