N,2,8-trimethyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 365947
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n1c(noc1c1ccccc1)CN(C(=O)c1c2c(nc(c1)C)c(ccc2)C)C
• Canonical SMILES: Cc1cc(C(=O)N(Cc2noc(n2)c2ccccc2)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H20N4O2/c1-14-8-7-11-17-18(12-15(2)23-20(14)17)22(27)26(3)13-19-24-21(28-25-19)16-9-5-4-6-10-16/h4-12H,13H2,1-3H3
• InChIKey: WIKBOGOJXBGZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,8-trimethyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: N,2,8-trimethyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide
• 别名: N,2,8-trimethyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1409936
• LogD (pH = 7.4): 4.1447515
• Log P: 4.1447997
• 摩尔折射率: 118.3248 cm^3
• 极化性: 41.981033 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 3.53
• LOG S: -4.93
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4