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

• ChemBase编号: 845098
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1(nc(cc1C)C)CC(NCc1nc(on1)c1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N5O3/c1-11-6-13(3)23(21-11)9-12(2)19-8-17-20-18(26-22-17)14-4-5-15-16(7-14)25-10-24-15/h4-7,12,19H,8-10H2,1-3H3
• InChIKey: JRAOTKLTXYBHQN-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}[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amine
• IUPAC传统名: {[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amine
• 别名: N-{[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0905548
• LogD (pH = 7.4): 2.329672
• Log P: 2.4316874
• 摩尔折射率: 117.4537 cm^3
• 极化性: 36.93889 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.32
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6