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

• ChemBase编号: 852717
• 分子式: C15H13N3O5
• 平均质量: 315.28082
• 单一同位素质量: 315.08552053
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C15H13N3O5/c1-21-8-14-17-13(18-23-14)7-16-15(20)12-6-10(19)9-4-2-3-5-11(9)22-12/h2-6H,7-8H2,1H3,(H,16,20)
• InChIKey: HTZHXIHYDKEEEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480987
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.65361893
• LogD (pH = 7.4): 0.6535865
• Log P: 0.65361935
• 摩尔折射率: 80.9458 cm^3
• 极化性: 29.709084 Å^3
• 极化表面积: 103.55 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: 7
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.56
• 极化表面积: 107.46 Å^2
• 可自由旋转的化学键: 5