[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 638654
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: c1(cc(no1)CN(Cc1nc(ccc1)C)C)C1CC1
• Canonical SMILES: CN(Cc1cccc(n1)C)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C15H19N3O/c1-11-4-3-5-13(16-11)9-18(2)10-14-8-15(19-17-14)12-6-7-12/h3-5,8,12H,6-7,9-10H2,1-2H3
• InChIKey: MUXUOKIKKKUNQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)[(6-methylpyridin-2-yl)methyl]amine
• 别名: 1-(5-cyclopropylisoxazol-3-yl)-N-methyl-N-[(6-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): 1.3553355
• LogD (pH = 7.4): 1.6970046
• Log P: 1.7036333
• 摩尔折射率: 74.3886 cm^3
• 极化性: 28.531897 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: 1.73
• LOG S: -0.25
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5