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

• ChemBase编号: 566861
• 分子式: C16H20N2O5
• 平均质量: 320.3404
• 单一同位素质量: 320.13722175
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N(CC(O)C)C
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N(CC(O)C)C
• InChI: InChI=1S/C16H20N2O5/c1-11(19)8-18(2)16(20)14-9-23-15(17-14)10-22-13-6-4-12(21-3)5-7-13/h4-7,9,11,19H,8,10H2,1-3H3
• InChIKey: JKVVEBBENUWSQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80775
• LogD (pH = 7.4): 0.80775
• Log P: 0.80775
• 摩尔折射率: 82.8443 cm^3
• 极化性: 31.83829 Å^3
• 极化表面积: 85.03 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: 6
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.27
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 7