methyl[(2-methyl-1,3-oxazol-4-yl)methyl][1-(pyridin-2-yl)propyl]amine

• ChemBase编号: 617022
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: n1c(coc1C)CN(C(c1ncccc1)CC)C
• Canonical SMILES: CCC(N(Cc1coc(n1)C)C)c1ccccn1
• InChI: InChI=1S/C14H19N3O/c1-4-14(13-7-5-6-8-15-13)17(3)9-12-10-18-11(2)16-12/h5-8,10,14H,4,9H2,1-3H3
• InChIKey: NCWDSCIQYDXUOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1045595
• LogD (pH = 7.4): 1.7227805
• Log P: 1.7406298
• 摩尔折射率: 70.18 cm^3
• 极化性: 27.493326 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: 1.19
• LOG S: 0.3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5