3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 461547
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: c1(cn(nc1)c1ccccc1)C(NC(=O)C1ON=C(C1)Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc2c(c1)OCO2)NC(c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C23H22N4O4/c1-15(17-12-24-27(13-17)19-5-3-2-4-6-19)25-23(28)22-11-18(26-31-22)9-16-7-8-20-21(10-16)30-14-29-20/h2-8,10,12-13,15,22H,9,11,14H2,1H3,(H,25,28)
• InChIKey: YAXYSKYSNNNTDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.903397
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2213967
• LogD (pH = 7.4): 3.2231514
• Log P: 3.223175
• 摩尔折射率: 113.0698 cm^3
• 极化性: 44.253956 Å^3
• 极化表面积: 86.97 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: 3.57
• LOG S: -4.96
• 极化表面积: 86.97 Å^2
• 可自由旋转的化学键: 6