N-[(2S)-1-hydroxybutan-2-yl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 534860
• 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[C@H](CO)CC
• Canonical SMILES: CC[C@H](NC(=O)c1coc(n1)COc1ccc(cc1)OC)CO
• InChI: InChI=1S/C16H20N2O5/c1-3-11(8-19)17-16(20)14-9-23-15(18-14)10-22-13-6-4-12(21-2)5-7-13/h4-7,9,11,19H,3,8,10H2,1-2H3,(H,17,20)/t11-/m0/s1
• InChIKey: HLPXIUWTSWXXBS-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.307546
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1065962
• LogD (pH = 7.4): 1.1065916
• Log P: 1.1065964
• 摩尔折射率: 82.4716 cm^3
• 极化性: 31.838388 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: 0.41
• LOG S: -1.89
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 8