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

• ChemBase编号: 662088
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)NC(Cn2cncc2)C(C)(C)C)c(onc1)c1ccccc1
• Canonical SMILES: O=C(c1cnoc1c1ccccc1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C19H22N4O2/c1-19(2,3)16(12-23-10-9-20-13-23)22-18(24)15-11-21-25-17(15)14-7-5-4-6-8-14/h4-11,13,16H,12H2,1-3H3,(H,22,24)
• InChIKey: DNLNMLBJVSDLAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-5-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.941182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.036885
• LogD (pH = 7.4): 2.501256
• Log P: 2.568332
• 摩尔折射率: 96.2418 cm^3
• 极化性: 37.563908 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.38
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6