[(5-ethylpyridin-2-yl)methyl](methyl)[(2-methyl-1,3-oxazol-4-yl)methyl]amine

• ChemBase编号: 573553
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: n1c(coc1C)CN(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1coc(n1)C)C
• InChI: InChI=1S/C14H19N3O/c1-4-12-5-6-13(15-7-12)8-17(3)9-14-10-18-11(2)16-14/h5-7,10H,4,8-9H2,1-3H3
• InChIKey: UDTLTFVQMYUARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl](methyl)[(2-methyl-1,3-oxazol-4-yl)methyl]amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](methyl)[(2-methyl-1,3-oxazol-4-yl)methyl]amine
• 别名: 1-(5-ethylpyridin-2-yl)-N-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2848076
• LogD (pH = 7.4): 1.6013283
• Log P: 1.6073332
• 摩尔折射率: 70.8043 cm^3
• 极化性: 27.41587 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: 0.21
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5