4-methyl-5-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}oxolane-3-carboxamide

• ChemBase编号: 544455
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: C1(C(=O)NCc2ccc(n3nccc3)cc2)C(C(=O)OC1)C
• Canonical SMILES: O=C(C1COC(=O)C1C)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H17N3O3/c1-11-14(10-22-16(11)21)15(20)17-9-12-3-5-13(6-4-12)19-8-2-7-18-19/h2-8,11,14H,9-10H2,1H3,(H,17,20)
• InChIKey: VQMWGBQYKSSRDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}oxolane-3-carboxamide
• IUPAC传统名: 4-methyl-5-oxo-N-{[4-(pyrazol-1-yl)phenyl]methyl}oxolane-3-carboxamide
• 别名: 4-methyl-5-oxo-N-[4-(1H-pyrazol-1-yl)benzyl]tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 15.168813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2981575
• LogD (pH = 7.4): 1.298214
• Log P: 1.2982147
• 摩尔折射率: 80.6617 cm^3
• 极化性: 31.543999 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.09
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4