N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 819928
• 分子式: C16H15N3O4
• 平均质量: 313.308
• 单一同位素质量: 313.10625598
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C16H15N3O4/c1-22-9-11-6-10(18-19-11)8-17-16(21)15-7-13(20)12-4-2-3-5-14(12)23-15/h2-7H,8-9H2,1H3,(H,17,21)(H,18,19)
• InChIKey: UZXUPQFPDPYIJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-oxochromene-2-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.68664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.61970884
• LogD (pH = 7.4): 0.6197254
• Log P: 0.61974734
• 摩尔折射率: 84.5347 cm^3
• 极化性: 31.319906 Å^3
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.62
• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 5