methyl[(3-methylpyridin-2-yl)methyl]{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 708438
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: n1c(cc(o1)CN(Cc1ncccc1C)C)C(C)C
• Canonical SMILES: CN(Cc1ncccc1C)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C15H21N3O/c1-11(2)14-8-13(19-17-14)9-18(4)10-15-12(3)6-5-7-16-15/h5-8,11H,9-10H2,1-4H3
• InChIKey: NYXZFMQTFSWHNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylpyridin-2-yl)methyl]{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(3-isopropyl-1,2-oxazol-5-yl)methyl](methyl)[(3-methylpyridin-2-yl)methyl]amine
• 别名: 1-(3-isopropylisoxazol-5-yl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8179092
• LogD (pH = 7.4): 2.6428957
• Log P: 2.6757753
• 摩尔折射率: 76.6878 cm^3
• 极化性: 29.25944 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: 2.02
• LOG S: -0.51
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5