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

• ChemBase编号: 623026
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1c(noc1CN(C(=O)C1c2c(N(C(=O)C1)C)cccc2)C)c1ccccc1
• Canonical SMILES: O=C1CC(C(=O)N(Cc2onc(n2)c2ccccc2)C)c2c(N1C)cccc2
• InChI: InChI=1S/C21H20N4O3/c1-24(13-18-22-20(23-28-18)14-8-4-3-5-9-14)21(27)16-12-19(26)25(2)17-11-7-6-10-15(16)17/h3-11,16H,12-13H2,1-2H3
• InChIKey: JCYLNVSRXQPIOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-2-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N,1-dimethyl-2-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydroquinoline-4-carboxamide
• 别名: N,1-dimethyl-2-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 17.779839
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4120486
• LogD (pH = 7.4): 2.4120486
• Log P: 2.4120486
• 摩尔折射率: 115.1241 cm^3
• 极化性: 39.87575 Å^3
• 极化表面积: 79.54 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: 0
• Log P: 2.64
• LOG S: -4.2
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4