[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 314337
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(c(nn(c1)CC=C)C)CNCC1ON=C(C1)CC
• Canonical SMILES: Cc1nn(cc1CNCC1CC(=NO1)CC)CC=C
• InChI: InChI=1S/C14H22N4O/c1-4-6-18-10-12(11(3)16-18)8-15-9-14-7-13(5-2)17-19-14/h4,10,14-15H,1,5-9H2,2-3H3
• InChIKey: VFLWOSAXQKHXJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7726274
• LogD (pH = 7.4): 0.95456177
• Log P: 1.8429147
• 摩尔折射率: 86.9308 cm^3
• 极化性: 29.282825 Å^3
• 极化表面积: 51.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.3
• 极化表面积: 51.44 Å^2
• 可自由旋转的化学键: 7