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

• ChemBase编号: 410150
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(noc1C1CCC1)CN(C(=O)c1c2c(nc(c1)C)ccc(c2)CC)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C21H24N4O2/c1-4-14-8-9-18-16(11-14)17(10-13(2)22-18)21(26)25(3)12-19-23-20(27-24-19)15-6-5-7-15/h8-11,15H,4-7,12H2,1-3H3
• InChIKey: ZUPOWEQLLGWYPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-ethyl-N,2-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-ethyl-N,2-dimethylquinoline-4-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-ethyl-N,2-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.852232
• LogD (pH = 7.4): 3.8570738
• Log P: 3.8571358
• 摩尔折射率: 104.2651 cm^3
• 极化性: 40.08523 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 2.61
• LOG S: -4.09
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5