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

• ChemBase编号: 376475
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(noc(c1)COc1c(OC)cccc1)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C17H18N4O4/c1-21(10-16-18-7-8-19-16)17(22)13-9-12(25-20-13)11-24-15-6-4-3-5-14(15)23-2/h3-9H,10-11H2,1-2H3,(H,18,19)
• InChIKey: ZBFCZKFULRQASX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-5-(2-methoxyphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-5-(2-methoxyphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-5-[(2-methoxyphenoxy)methyl]-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): 0.39969584
• LogD (pH = 7.4): 1.0052284
• Log P: 1.0299352
• 摩尔折射率: 90.3107 cm^3
• 极化性: 33.943474 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: -0.76
• LOG S: -2.35
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 7