N-(cyclohexylmethyl)-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 685239
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)NCC1CCCCC1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C19H24N2O4/c1-23-15-7-9-16(10-8-15)24-13-18-21-17(12-25-18)19(22)20-11-14-5-3-2-4-6-14/h7-10,12,14H,2-6,11,13H2,1H3,(H,20,22)
• InChIKey: DQNWSHVRSPEWPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-(cyclohexylmethyl)-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.21435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.971884
• LogD (pH = 7.4): 2.9718783
• Log P: 2.9718843
• 摩尔折射率: 92.9815 cm^3
• 极化性: 35.962803 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 4.06
• LOG S: -4.39
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6