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

• ChemBase编号: 856315
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: n1c(occ1CN(Cc1cc(ncc1)C)C)C(C)C
• Canonical SMILES: CN(Cc1coc(n1)C(C)C)Cc1ccnc(c1)C
• InChI: InChI=1S/C15H21N3O/c1-11(2)15-17-14(10-19-15)9-18(4)8-13-5-6-16-12(3)7-13/h5-7,10-11H,8-9H2,1-4H3
• InChIKey: VDRKCYBRHIXLCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methylpyridin-4-yl)methyl]{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [(2-isopropyl-1,3-oxazol-4-yl)methyl](methyl)[(2-methylpyridin-4-yl)methyl]amine
• 别名: 1-(2-isopropyl-1,3-oxazol-4-yl)-N-methyl-N-[(2-methylpyridin-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): 0.87536305
• LogD (pH = 7.4): 1.8969957
• Log P: 1.9427636
• 摩尔折射率: 75.4772 cm^3
• 极化性: 29.257412 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: 1.65
• LOG S: -0.19
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5