{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 458929
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c1(c2c(c[nH]n2)CN(Cc2nc(no2)c2ccccc2)C)oc2c(c1)cccc2
• Canonical SMILES: CN(Cc1c[nH]nc1c1cc2c(o1)cccc2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H19N5O2/c1-27(14-20-24-22(26-29-20)15-7-3-2-4-8-15)13-17-12-23-25-21(17)19-11-16-9-5-6-10-18(16)28-19/h2-12H,13-14H2,1H3,(H,23,25)
• InChIKey: HMEZEGZZSIQKBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: 1-[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 12.621133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0667722
• LogD (pH = 7.4): 4.357472
• Log P: 4.4752846
• 摩尔折射率: 121.7377 cm^3
• 极化性: 44.5487 Å^3
• 极化表面积: 83.98 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: 6
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.28
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6