2,6-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 612627
• 分子式: C22H19N3O2
• 平均质量: 357.40516
• 单一同位素质量: 357.14772686
• SMILES: n1c(cc(o1)CNC(=O)c1c2c(nc(c1)C)ccc(c2)C)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1onc(c1)c1ccccc1
• InChI: InChI=1S/C22H19N3O2/c1-14-8-9-20-18(10-14)19(11-15(2)24-20)22(26)23-13-17-12-21(25-27-17)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,23,26)
• InChIKey: JOKRBUQHJDJDQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]quinoline-4-carboxamide
• 别名: 2,6-dimethyl-N-[(3-phenyl-5-isoxazolyl)methyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.853842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8865955
• LogD (pH = 7.4): 3.8920338
• Log P: 3.8921037
• 摩尔折射率: 104.2834 cm^3
• 极化性: 41.71982 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.74
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4