N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase编号: 694291
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)N1CC(O)COCC1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)N1CCOCC(C1)O)c1ccccc1
• InChI: InChI=1S/C18H24N4O3/c1-3-16-13(2)17(22(20-16)14-7-5-4-6-8-14)19-18(24)21-9-10-25-12-15(23)11-21/h4-8,15,23H,3,9-12H2,1-2H3,(H,19,24)
• InChIKey: SRXFSEYRTMAZFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-6-hydroxy-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.322823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9962043
• LogD (pH = 7.4): 1.9963619
• Log P: 1.9963644
• 摩尔折射率: 96.3027 cm^3
• 极化性: 36.747646 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.2
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3