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

• ChemBase编号: 700756
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(N(Cc1nc(no1)CC)C(C)C)c1c2c(ncc1)ccc(c2)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)c1ccnc2c1cc(C)cc2)C(C)C
• InChI: InChI=1S/C19H22N4O2/c1-5-17-21-18(25-22-17)11-23(12(2)3)19(24)14-8-9-20-16-7-6-13(4)10-15(14)16/h6-10,12H,5,11H2,1-4H3
• InChIKey: NWHNESMBOXMHMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-isopropyl-6-methylquinoline-4-carboxamide
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-isopropyl-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): 3.5088835
• LogD (pH = 7.4): 3.509967
• Log P: 3.509981
• 摩尔折射率: 96.8667 cm^3
• 极化性: 37.209667 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: 2.56
• LOG S: -3.37
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3