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

• ChemBase编号: 474014
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N(Cc2nnc(o2)CC)C)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1cc(C)nc2c1cc(CC)cc2)C
• InChI: InChI=1S/C19H22N4O2/c1-5-13-7-8-16-14(10-13)15(9-12(3)20-16)19(24)23(4)11-18-22-21-17(6-2)25-18/h7-10H,5-6,11H2,1-4H3
• InChIKey: VQRWHVPDUXUXPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,2-dimethylquinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,2-dimethylquinoline-4-carboxamide
• 别名: 6-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-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): 2.116041
• LogD (pH = 7.4): 2.120871
• Log P: 2.120933
• 摩尔折射率: 97.0176 cm^3
• 极化性: 37.130795 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: 2.21
• LOG S: -3.56
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5