4-(hydroxymethyl)-5-methyl-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 864966
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(c(c(on1)C)CO)C(=O)NC(c1n(ccn1)C)c1ccccc1
• Canonical SMILES: OCc1c(C)onc1C(=O)NC(c1nccn1C)c1ccccc1
• InChI: InChI=1S/C17H18N4O3/c1-11-13(10-22)15(20-24-11)17(23)19-14(12-6-4-3-5-7-12)16-18-8-9-21(16)2/h3-9,14,22H,10H2,1-2H3,(H,19,23)
• InChIKey: MKCFHDQMBRJSIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-5-methyl-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 4-(hydroxymethyl)-5-methyl-N-[(1-methylimidazol-2-yl)(phenyl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 4-(hydroxymethyl)-5-methyl-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.300677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.61810845
• LogD (pH = 7.4): 1.0576228
• Log P: 1.0694444
• 摩尔折射率: 89.2177 cm^3
• 极化性: 33.01662 Å^3
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.96
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 5