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

• ChemBase编号: 710874
• 分子式: C12H14N4O2
• 平均质量: 246.26516
• 单一同位素质量: 246.11167571
• SMILES: n1c(onc1C)c1cnc(N2OCCCC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCCCO1
• InChI: InChI=1S/C12H14N4O2/c1-9-14-12(18-15-9)10-4-5-11(13-8-10)16-6-2-3-7-17-16/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: XEMUEMLAWMNLDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2133265
• LogD (pH = 7.4): 2.2144344
• Log P: 2.2144485
• 摩尔折射率: 87.3725 cm^3
• 极化性: 25.072699 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.24
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 2