[(5-ethylpyridin-2-yl)methyl](methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 343464
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1c(cc(o1)CN(Cc1ncc(cc1)CC)C)c1ncccc1
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C18H20N4O/c1-3-14-7-8-15(20-11-14)12-22(2)13-16-10-18(21-23-16)17-6-4-5-9-19-17/h4-11H,3,12-13H2,1-2H3
• InChIKey: IPIUJEMKGAKHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl](methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-(5-ethylpyridin-2-yl)-N-methyl-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8677707
• LogD (pH = 7.4): 2.8900383
• Log P: 2.9467053
• 摩尔折射率: 89.7312 cm^3
• 极化性: 35.74462 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -0.39
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6