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

• ChemBase编号: 682071
• 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(Cc1n[nH]c(c1)C)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C18H18N4O5/c1-11-5-12(21-20-11)7-22(2)18(23)14-8-25-17(19-14)9-24-13-3-4-15-16(6-13)27-10-26-15/h3-6,8H,7,9-10H2,1-2H3,(H,20,21)
• InChIKey: QTWREDXJKSLTGG-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-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.482858
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1717086
• LogD (pH = 7.4): 1.17187
• Log P: 1.171872
• 摩尔折射率: 94.3644 cm^3
• 极化性: 35.691597 Å^3
• 极化表面积: 102.71 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: -0.17
• LOG S: -3.06
• 极化表面积: 102.71 Å^2
• 可自由旋转的化学键: 6