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

• ChemBase编号: 485764
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N(Cc2nc(on2)C)CC)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: CCN(C(=O)c1c(C)c(C)nc2c1cc(C)cc2)Cc1noc(n1)C
• InChI: InChI=1S/C19H22N4O2/c1-6-23(10-17-21-14(5)25-22-17)19(24)18-12(3)13(4)20-16-8-7-11(2)9-15(16)18/h7-9H,6,10H2,1-5H3
• InChIKey: FUTIHVRFSPYIBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,3,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-2,3,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide
• 别名: N-ethyl-2,3,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-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): 3.1393678
• LogD (pH = 7.4): 3.150902
• Log P: 3.1510513
• 摩尔折射率: 97.4537 cm^3
• 极化性: 37.054047 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: 2.67
• LOG S: -3.1
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3