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

• ChemBase编号: 410637
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(cc(nc2c1cccc2)c1cnccc1)C(=O)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1cc(nc2c1cccc2)c1cccnc1
• InChI: InChI=1S/C21H20N4O2/c1-2-15-10-16(27-25-15)13-23-21(26)18-11-20(14-6-5-9-22-12-14)24-19-8-4-3-7-17(18)19/h3-9,11-12,16H,2,10,13H2,1H3,(H,23,26)
• InChIKey: VAFZZGIDXGFHHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(pyridin-3-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(pyridin-3-yl)quinoline-4-carboxamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2-pyridin-3-ylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.213368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0084345
• LogD (pH = 7.4): 3.0410333
• Log P: 3.04146
• 摩尔折射率: 101.5289 cm^3
• 极化性: 41.60362 Å^3
• 极化表面积: 76.47 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: 1
• Log P: 2.8
• LOG S: -4.22
• 极化表面积: 76.47 Å^2
• 可自由旋转的化学键: 5