3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(4-oxo-4H-chromen-6-yl)piperidine-1-carboxamide

• ChemBase编号: 314288
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: n1c(noc1C)C1CN(C(=O)Nc2cc3c(=O)ccoc3cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1noc(n1)C)Nc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C18H18N4O4/c1-11-19-17(21-26-11)12-3-2-7-22(10-12)18(24)20-13-4-5-16-14(9-13)15(23)6-8-25-16/h4-6,8-9,12H,2-3,7,10H2,1H3,(H,20,24)
• InChIKey: LTVOXGQQYLYXAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(4-oxo-4H-chromen-6-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(4-oxochromen-6-yl)piperidine-1-carboxamide
• 别名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(4-oxo-4H-chromen-6-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.576535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1057482
• LogD (pH = 7.4): 2.105748
• Log P: 2.1057482
• 摩尔折射率: 95.9446 cm^3
• 极化性: 34.81269 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.22
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 2