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

• ChemBase编号: 779292
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)N(Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1cc(=O)c2c(o1)cccc2)CC
• InChI: InChI=1S/C17H17N3O5/c1-3-20(9-16-18-15(10-23-2)19-25-16)17(22)14-8-12(21)11-6-4-5-7-13(11)24-14/h4-8H,3,9-10H2,1-2H3
• InChIKey: UJIRZNGPZPUJHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.082185
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2389902
• LogD (pH = 7.4): 1.2389903
• Log P: 1.2389903
• 摩尔折射率: 90.5911 cm^3
• 极化性: 33.359226 Å^3
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.87
• 极化表面积: 98.67 Å^2
• 可自由旋转的化学键: 6