4-[2-(2-ethoxypyridin-3-yl)pyridine-4-carbonyl]morpholine

• ChemBase编号: 496850
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: C(=O)(N1CCOCC1)c1cc(c2c(nccc2)OCC)ncc1
• Canonical SMILES: CCOc1ncccc1c1nccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H19N3O3/c1-2-23-16-14(4-3-6-19-16)15-12-13(5-7-18-15)17(21)20-8-10-22-11-9-20/h3-7,12H,2,8-11H2,1H3
• InChIKey: AXQHRGBVGRVRDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-ethoxypyridin-3-yl)pyridine-4-carbonyl]morpholine
• IUPAC传统名: 4-[2-(2-ethoxypyridin-3-yl)pyridine-4-carbonyl]morpholine
• 别名: 2'-ethoxy-4-(morpholin-4-ylcarbonyl)-2,3'-bipyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4437511
• LogD (pH = 7.4): 1.4440589
• Log P: 1.4440628
• 摩尔折射率: 85.98 cm^3
• 极化性: 34.012585 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.12
• LOG S: -2.9
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4