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

• ChemBase编号: 679184
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: n1c(cc(o1)CN(C(c1nocc1)C)C)C(C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C13H19N3O2/c1-9(2)13-7-11(18-15-13)8-16(4)10(3)12-5-6-17-14-12/h5-7,9-10H,8H2,1-4H3
• InChIKey: YVHLBRCRKKXDEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6474975
• LogD (pH = 7.4): 2.2938936
• Log P: 2.3133361
• 摩尔折射率: 69.7394 cm^3
• 极化性: 26.234901 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.09
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5