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

• ChemBase编号: 495145
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1n(C)nc(c1C)c1ccccc1
• InChI: InChI=1S/C17H22N4O3/c1-12-15(13-6-4-3-5-7-13)19-20(2)16(12)18-17(23)21-8-9-24-11-14(22)10-21/h3-7,14,22H,8-11H2,1-2H3,(H,18,23)
• InChIKey: SMHBBPDLEBFRAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.580049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5395142
• LogD (pH = 7.4): 1.5395745
• Log P: 1.5395756
• 摩尔折射率: 102.3902 cm^3
• 极化性: 35.57804 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.21
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 2