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

• ChemBase编号: 373539
• 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)NCc1c(n(nc1)C)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NCc1cnn(c1C)C
• InChI: InChI=1S/C18H18N4O5/c1-11-12(7-20-22(11)2)6-19-18(23)14-8-25-17(21-14)9-24-13-3-4-15-16(5-13)27-10-26-15/h3-5,7-8H,6,9-10H2,1-2H3,(H,19,23)
• InChIKey: MAPAWNKKWKRYAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.110068
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9901605
• LogD (pH = 7.4): 0.99038965
• Log P: 0.99040014
• 摩尔折射率: 105.2059 cm^3
• 极化性: 35.61481 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: 1.26
• LOG S: -3.86
• 极化表面积: 100.64 Å^2
• 可自由旋转的化学键: 6