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

• ChemBase编号: 642694
• 分子式: C17H16N4O5
• 平均质量: 356.33274
• 单一同位素质量: 356.11206963
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(Cc1n[nH]cc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)Cc1n[nH]cc1
• InChI: InChI=1S/C17H16N4O5/c1-21(7-11-4-5-18-20-11)17(22)13-8-24-16(19-13)9-23-12-2-3-14-15(6-12)26-10-25-14/h2-6,8H,7,9-10H2,1H3,(H,18,20)
• InChIKey: OQZXKVJCHNLYTO-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-(1H-pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.185395
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9722524
• LogD (pH = 7.4): 0.97230995
• Log P: 0.9723107
• 摩尔折射率: 89.2147 cm^3
• 极化性: 33.940994 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: -0.63
• LOG S: -2.56
• 极化表面积: 102.71 Å^2
• 可自由旋转的化学键: 6