N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 632014
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N(Cc2nc(on2)C2CCC2)CC)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: CCN(C(=O)c1cc(=O)[nH]c2c1cc(C)cc2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C20H22N4O3/c1-3-24(11-17-22-19(27-23-17)13-5-4-6-13)20(26)15-10-18(25)21-16-8-7-12(2)9-14(15)16/h7-10,13H,3-6,11H2,1-2H3,(H,21,25)
• InChIKey: WGWUWODRQOACQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-6-methyl-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.629063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1910315
• LogD (pH = 7.4): 3.1910317
• Log P: 3.191032
• 摩尔折射率: 103.8641 cm^3
• 极化性: 37.774826 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.25
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 5