N,2,6-trimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}quinoline-4-carboxamide

• ChemBase编号: 381791
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccncc2)C)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C22H20N4O2/c1-14-4-5-20-18(10-14)19(11-15(2)24-20)22(27)26(3)13-17-12-21(25-28-17)16-6-8-23-9-7-16/h4-12H,13H2,1-3H3
• InChIKey: CLPNILWDCZMEGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8882418
• LogD (pH = 7.4): 2.8979824
• Log P: 2.8981073
• 摩尔折射率: 107.0232 cm^3
• 极化性: 42.642944 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.03
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4