N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 823849
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)NCc1nc(no1)C1CCCCC1
• Canonical SMILES: O=C(c1nc2ccccc2[nH]c1=O)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C18H19N5O3/c24-17(15-18(25)21-13-9-5-4-8-12(13)20-15)19-10-14-22-16(23-26-14)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,19,24)(H,21,25)
• InChIKey: GGPFWSUXKREVBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.852269
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.50975
• LogD (pH = 7.4): 2.5096061
• Log P: 2.5097518
• 摩尔折射率: 97.8507 cm^3
• 极化性: 35.092552 Å^3
• 极化表面积: 109.48 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: 2
• Log P: 1.9
• LOG S: -3.4
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 4