4-{[6-(2-ethoxypyridin-3-yl)pyridin-3-yl]methyl}morpholine

• ChemBase编号: 569846
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(nccc1)OCC)c1ncc(CN2CCOCC2)cc1
• Canonical SMILES: CCOc1ncccc1c1ccc(cn1)CN1CCOCC1
• InChI: InChI=1S/C17H21N3O2/c1-2-22-17-15(4-3-7-18-17)16-6-5-14(12-19-16)13-20-8-10-21-11-9-20/h3-7,12H,2,8-11,13H2,1H3
• InChIKey: KNIQHECJZZKCLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-(2-ethoxypyridin-3-yl)pyridin-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[6-(2-ethoxypyridin-3-yl)pyridin-3-yl]methyl}morpholine
• 别名: 2'-ethoxy-5-(morpholin-4-ylmethyl)-2,3'-bipyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9041231
• LogD (pH = 7.4): 2.01554
• Log P: 2.0874672
• 摩尔折射率: 85.6509 cm^3
• 极化性: 34.558205 Å^3
• 极化表面积: 47.48 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: 1.17
• LOG S: -1.38
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5