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

• ChemBase编号: 817824
• 分子式: C27H22N4O3
• 平均质量: 450.48858
• 单一同位素质量: 450.16919058
• SMILES: n1n(cc(c1c1cc2c(OCO2)cc1)CNCc1noc(c1)c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nc(c(c1)CNCc1noc(c1)c1ccccc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H22N4O3/c1-3-7-19(8-4-1)25-14-22(30-34-25)16-28-15-21-17-31(23-9-5-2-6-10-23)29-27(21)20-11-12-24-26(13-20)33-18-32-24/h1-14,17,28H,15-16,18H2
• InChIKey: ZPJGEVASQOHOBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0169141
• LogD (pH = 7.4): 4.649225
• Log P: 5.0114393
• 摩尔折射率: 128.7449 cm^3
• 极化性: 52.620445 Å^3
• 极化表面积: 74.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.19
• LOG S: -6.19
• 极化表面积: 74.34 Å^2
• 可自由旋转的化学键: 7