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

• ChemBase编号: 565031
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: n1c(coc1C)CN(C(Cc1ncccc1C)C)C
• Canonical SMILES: CN(C(Cc1ncccc1C)C)Cc1coc(n1)C
• InChI: InChI=1S/C15H21N3O/c1-11-6-5-7-16-15(11)8-12(2)18(4)9-14-10-19-13(3)17-14/h5-7,10,12H,8-9H2,1-4H3
• InChIKey: XYAASDVRVBPODS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.12739694
• LogD (pH = 7.4): 1.5000192
• Log P: 1.8163524
• 摩尔折射率: 75.3215 cm^3
• 极化性: 29.184238 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: 1.35
• LOG S: 0.06
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5