N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 629216
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1nc(no1)C1CCCCC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C17H22N4O3/c1-10-8-13(17(23)19-11(10)2)16(22)18-9-14-20-15(21-24-14)12-6-4-3-5-7-12/h8,12H,3-7,9H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: FOLNLJKQFQWSKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.984061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7739117
• LogD (pH = 7.4): 1.7738097
• Log P: 1.773913
• 摩尔折射率: 91.3219 cm^3
• 极化性: 33.512066 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.61
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 4