{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 508240
• 分子式: C23H23N5O3
• 平均质量: 417.46042
• 单一同位素质量: 417.18008962
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCCO2)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C23H23N5O3/c1-27(15-21-24-23(26-31-21)16-6-4-3-5-7-16)13-18-14-28(2)25-22(18)17-8-9-19-20(12-17)30-11-10-29-19/h3-9,12,14H,10-11,13,15H2,1-2H3
• InChIKey: OXHCEUJQKHYEME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3636754
• LogD (pH = 7.4): 3.6708786
• Log P: 3.794284
• 摩尔折射率: 139.1925 cm^3
• 极化性: 46.178394 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: 3.06
• LOG S: -2.98
• 极化表面积: 78.44 Å^2
• 可自由旋转的化学键: 6