2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 673247
• 分子式: C20H22N4O5
• 平均质量: 398.41248
• 单一同位素质量: 398.15901982
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC(Cn1nc(cc1C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N4O5/c1-12-6-14(3)24(23-12)8-13(2)21-20(25)16-9-27-19(22-16)10-26-15-4-5-17-18(7-15)29-11-28-17/h4-7,9,13H,8,10-11H2,1-3H3,(H,21,25)
• InChIKey: BHPOYRBSXUVIIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 摩尔折射率: 113.6926 cm^3
• 极化性: 39.27217 Å^3
• 极化表面积: 100.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.319597
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6126311
• LogD (pH = 7.4): 1.6155511
• Log P: 1.6155931

Provided by Chembridge

• 极化表面积: 100.64 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 8
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.17