2-(3-methoxyphenoxymethyl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 330153
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NCc1nc(c[nH]1)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NCc1[nH]cc(n1)C
• InChI: InChI=1S/C17H18N4O4/c1-11-7-18-15(20-11)8-19-17(22)14-9-25-16(21-14)10-24-13-5-3-4-12(6-13)23-2/h3-7,9H,8,10H2,1-2H3,(H,18,20)(H,19,22)
• InChIKey: UXXLXVBQCOZYRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.132527
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.03591638
• LogD (pH = 7.4): 0.6486823
• Log P: 0.66814065
• 摩尔折射率: 88.7224 cm^3
• 极化性: 33.865143 Å^3

Provided by Chembridge

• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.62