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

• ChemBase编号: 412866
• 分子式: C23H23N5O3
• 平均质量: 417.46042
• 单一同位素质量: 417.18008962
• SMILES: n1(nc(cc1C)C)c1cc(CN(Cc2nc(no2)c2cc3c(OCO3)cc2)C)ccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc2c(c1)OCO2)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C23H23N5O3/c1-15-9-16(2)28(25-15)19-6-4-5-17(10-19)12-27(3)13-22-24-23(26-31-22)18-7-8-20-21(11-18)30-14-29-20/h4-11H,12-14H2,1-3H3
• InChIKey: JXVMTMPOJDHRCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl})methylamine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}({[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl})methylamine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3034747
• LogD (pH = 7.4): 3.7980053
• Log P: 4.011838
• 摩尔折射率: 128.4373 cm^3
• 极化性: 45.417347 Å^3
• 极化表面积: 78.44 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: 8
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.78
• 极化表面积: 78.44 Å^2
• 可自由旋转的化学键: 6