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

• ChemBase编号: 502407
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1c(onc1CNCc1c(nn(c1)CC=C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1noc(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H19N5O3/c1-3-6-23-10-14(12(2)21-23)8-19-9-17-20-18(26-22-17)13-4-5-15-16(7-13)25-11-24-15/h3-5,7,10,19H,1,6,8-9,11H2,2H3
• InChIKey: KYIAEXOKINZCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-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-{[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6451198
• LogD (pH = 7.4): 2.4918218
• Log P: 2.526629
• 摩尔折射率: 117.5715 cm^3
• 极化性: 36.845078 Å^3
• 极化表面积: 87.23 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: 7
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.52
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 7