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

• ChemBase编号: 375090
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(C(=O)N(Cc2nnc(o2)CC)C)cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1cc(nc2c1cccc2)c1ccncc1)C
• InChI: InChI=1S/C21H19N5O2/c1-3-19-24-25-20(28-19)13-26(2)21(27)16-12-18(14-8-10-22-11-9-14)23-17-7-5-4-6-15(16)17/h4-12H,3,13H2,1-2H3
• InChIKey: MPVSOGYIKCDTIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8284394
• LogD (pH = 7.4): 1.8467366
• Log P: 1.846976
• 摩尔折射率: 105.3912 cm^3
• 极化性: 41.82539 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.94
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5