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

• ChemBase编号: 527167
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(c2cc(no2)C(=O)NCCc2cc3c(OCO3)cc2)c(n(nc1)C)C
• Canonical SMILES: O=C(c1noc(c1)c1cnn(c1C)C)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N4O4/c1-11-13(9-20-22(11)2)16-8-14(21-26-16)18(23)19-6-5-12-3-4-15-17(7-12)25-10-24-15/h3-4,7-9H,5-6,10H2,1-2H3,(H,19,23)
• InChIKey: TYCZJGSADIJJHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.698972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6288859
• LogD (pH = 7.4): 1.6289705
• Log P: 1.6289736
• 摩尔折射率: 105.3044 cm^3
• 极化性: 36.221745 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.73
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5