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

• ChemBase编号: 754951
• 分子式: C19H13N3O4
• 平均质量: 347.32422
• 单一同位素质量: 347.09060591
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H13N3O4/c23-14-10-16(25-15-9-5-4-8-13(14)15)18(24)20-11-17-21-22-19(26-17)12-6-2-1-3-7-12/h1-10H,11H2,(H,20,24)
• InChIKey: SWRMKJUNNYESDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.814904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5176898
• LogD (pH = 7.4): 1.5176753
• Log P: 1.5176901
• 摩尔折射率: 105.2791 cm^3
• 极化性: 35.499275 Å^3
• 极化表面积: 94.32 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: 6
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.31
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 4