2-{2-[1-(2-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]ethyl}-1,2-oxazinane

• ChemBase编号: 849143
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1n(c(nc1c1ccccc1)CCN1OCCCC1)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1CCN1CCCCO1)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-16-15-18(9-11-21-16)25-19(10-13-24-12-5-6-14-26-24)22-20(23-25)17-7-3-2-4-8-17/h2-4,7-9,11,15H,5-6,10,12-14H2,1H3
• InChIKey: BPXJLLHGJBNLDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(2-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]ethyl}-1,2-oxazinane
• IUPAC传统名: 2-{2-[2-(2-methylpyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]ethyl}-1,2-oxazinane
• 别名: 2-{2-[1-(2-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]ethyl}-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5447029
• LogD (pH = 7.4): 2.3067658
• Log P: 3.0368803
• 摩尔折射率: 112.5018 cm^3
• 极化性: 40.136917 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.69
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5