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

• ChemBase编号: 673298
• 分子式: C19H20N4O5
• 平均质量: 384.3859
• 单一同位素质量: 384.14336976
• SMILES: c1(c(n(nc1)C)C)C(NC(=O)c1nc(oc1)COc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NC(c1cnn(c1C)C)C
• InChI: InChI=1S/C19H20N4O5/c1-11(14-7-20-23(3)12(14)2)21-19(24)15-8-26-18(22-15)9-25-13-4-5-16-17(6-13)28-10-27-16/h4-8,11H,9-10H2,1-3H3,(H,21,24)
• InChIKey: AIBAJMAJSLRLRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.236004
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4067466
• LogD (pH = 7.4): 1.4069667
• Log P: 1.4069752
• 摩尔折射率: 109.6247 cm^3
• 极化性: 37.44068 Å^3
• 极化表面积: 100.64 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: 1
• Log P: 1.57
• LOG S: -4.32
• 极化表面积: 100.64 Å^2
• 可自由旋转的化学键: 6