N,2,3,6-tetramethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 393976
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(C(=O)N(Cc2nnc(o2)C)C)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1nnc(o1)CN(C(=O)c1c(C)c(C)nc2c1cc(C)cc2)C
• InChI: InChI=1S/C18H20N4O2/c1-10-6-7-15-14(8-10)17(11(2)12(3)19-15)18(23)22(5)9-16-21-20-13(4)24-16/h6-8H,9H2,1-5H3
• InChIKey: XQEVKWPNJNZYFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4774234
• LogD (pH = 7.4): 1.4890989
• Log P: 1.4892498
• 摩尔折射率: 92.8309 cm^3
• 极化性: 35.21303 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.94
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3