5-(2-chloro-4-methoxyphenoxymethyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 502370
• 分子式: C17H17ClN4O4
• 平均质量: 376.79428
• 单一同位素质量: 376.09383272
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C17H17ClN4O4/c1-22(9-16-19-5-6-20-16)17(23)14-8-12(26-21-14)10-25-15-4-3-11(24-2)7-13(15)18/h3-8H,9-10H2,1-2H3,(H,19,20)
• InChIKey: JNTKRFVAMPGNRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(1H-imidazol-2-ylmethyl)-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.607079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0037405
• LogD (pH = 7.4): 1.6092731
• Log P: 1.6339799
• 摩尔折射率: 95.1155 cm^3
• 极化性: 35.892685 Å^3
• 极化表面积: 93.48 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: 0.16
• LOG S: -3.39
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 7