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

• ChemBase编号: 690817
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(onc1CC)CN(C(=O)c1c2c(ncc1)ccc(c2)C)CC
• Canonical SMILES: CCN(C(=O)c1ccnc2c1cc(C)cc2)Cc1onc(n1)CC
• InChI: InChI=1S/C18H20N4O2/c1-4-16-20-17(24-21-16)11-22(5-2)18(23)13-8-9-19-15-7-6-12(3)10-14(13)15/h6-10H,4-5,11H2,1-3H3
• InChIKey: HSQKAYOPWONNSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0983727
• LogD (pH = 7.4): 3.0994723
• Log P: 3.0994864
• 摩尔折射率: 92.4479 cm^3
• 极化性: 35.368225 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: 2.26
• LOG S: -3.19
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3