2-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,2-oxazinane

• ChemBase编号: 689444
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n1c(noc1c1cnc(N2OCCCC2)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)c1ccc(nc1)N1CCCCO1
• InChI: InChI=1S/C18H18N4O2/c1-13-6-2-3-7-15(13)17-20-18(24-21-17)14-8-9-16(19-12-14)22-10-4-5-11-23-22/h2-3,6-9,12H,4-5,10-11H2,1H3
• InChIKey: TVISPZAUHXJGQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,2-oxazinane
• IUPAC传统名: 2-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,2-oxazinane
• 别名: 2-{5-[3-(2-methylphenyl)-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): 4.556481
• LogD (pH = 7.4): 4.557581
• Log P: 4.557595
• 摩尔折射率: 123.2004 cm^3
• 极化性: 35.32272 Å^3
• 极化表面积: 64.28 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: 3.06
• LOG S: -4.13
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3