N-(1-hydroxybutan-2-yl)-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 469230
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NC(CO)CC
• Canonical SMILES: CCC(NC(=O)c1noc(c1)COc1ccc(cc1OC)C)CO
• InChI: InChI=1S/C17H22N2O5/c1-4-12(9-20)18-17(21)14-8-13(24-19-14)10-23-15-6-5-11(2)7-16(15)22-3/h5-8,12,20H,4,9-10H2,1-3H3,(H,18,21)
• InChIKey: NOWOBQJHRMRDNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-5-[(2-methoxy-4-methylphenoxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2746525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8895063
• LogD (pH = 7.4): 1.8895012
• Log P: 1.8895065
• 摩尔折射率: 88.7959 cm^3
• 极化性: 33.600304 Å^3
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.46
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 8