methyl[(3-methylpyridin-4-yl)methyl][(2-phenyl-1,3-oxazol-4-yl)methyl]amine

• ChemBase编号: 663365
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: n1c(occ1CN(Cc1c(cncc1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1ccncc1C)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N3O/c1-14-10-19-9-8-16(14)11-21(2)12-17-13-22-18(20-17)15-6-4-3-5-7-15/h3-10,13H,11-12H2,1-2H3
• InChIKey: HLNWQFWCDJMGQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylpyridin-4-yl)methyl][(2-phenyl-1,3-oxazol-4-yl)methyl]amine
• IUPAC传统名: methyl[(3-methylpyridin-4-yl)methyl][(2-phenyl-1,3-oxazol-4-yl)methyl]amine
• 别名: N-methyl-1-(3-methylpyridin-4-yl)-N-[(2-phenyl-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): 1.5198493
• LogD (pH = 7.4): 2.8516257
• Log P: 2.9829981
• 摩尔折射率: 97.3864 cm^3
• 极化性: 34.113934 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: 2.47
• LOG S: -1.14
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5