N-(dicyclopropylmethyl)-5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 441705
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NC(C1CC1)C1CC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)NC(C1CC1)C1CC1
• InChI: InChI=1S/C20H24N2O3/c1-12-4-3-5-13(2)19(12)24-11-16-10-17(22-25-16)20(23)21-18(14-6-7-14)15-8-9-15/h3-5,10,14-15,18H,6-9,11H2,1-2H3,(H,21,23)
• InChIKey: QYFLHCXTKSERAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(dicyclopropylmethyl)-5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(dicyclopropylmethyl)-5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.295328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9325252
• LogD (pH = 7.4): 3.9325204
• Log P: 3.9325252
• 摩尔折射率: 95.693 cm^3
• 极化性: 36.23662 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.06
• LOG S: -5.38
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7