N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 664001
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCO)c(onc1)c1ccccc1
• Canonical SMILES: OCCN(C(=O)c1cnoc1c1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C17H18N4O3/c1-20-8-7-18-15(20)12-21(9-10-22)17(23)14-11-19-24-16(14)13-5-3-2-4-6-13/h2-8,11,22H,9-10,12H2,1H3
• InChIKey: IDNSYZFKNGDLMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-5-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13280661
• LogD (pH = 7.4): 0.39809462
• Log P: 0.41575372
• 摩尔折射率: 89.4689 cm^3
• 极化性: 34.426 Å^3
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.35
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6