N-(2-hydroxyethyl)-5-propyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 376770
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1noc(c1)CCC)CCO
• Canonical SMILES: OCCN(C(=O)c1noc(c1)CCC)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H24N4O3/c1-5-6-13-9-15(18-23-13)16(22)20(7-8-21)10-14-11(2)17-19(4)12(14)3/h9,21H,5-8,10H2,1-4H3
• InChIKey: YSPMQDMCQXOZFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-propyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-propyl-N-[(trimethylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2-hydroxyethyl)-5-propyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.572872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9793777
• LogD (pH = 7.4): 0.98142284
• Log P: 0.981449
• 摩尔折射率: 99.824 cm^3
• 极化性: 32.49424 Å^3
• 极化表面积: 84.39 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: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.83
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 7