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

• ChemBase编号: 624082
• 分子式: C18H18N4O5
• 平均质量: 370.35932
• 单一同位素质量: 370.1277197
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)CCc1c[nH]nc1
• InChI: InChI=1S/C18H18N4O5/c1-22(5-4-12-7-19-20-8-12)18(23)14-9-25-17(21-14)10-24-13-2-3-15-16(6-13)27-11-26-15/h2-3,6-9H,4-5,10-11H2,1H3,(H,19,20)
• InChIKey: DTUCCYLBMYUMJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29559
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1793591
• LogD (pH = 7.4): 1.1794982
• Log P: 1.1795
• 摩尔折射率: 94.4919 cm^3
• 极化性: 35.767094 Å^3
• 极化表面积: 102.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.21
• LOG S: -3.02
• 极化表面积: 102.71 Å^2
• 可自由旋转的化学键: 7