N,1-dimethyl-2-oxo-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 393000
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1cc(=O)n(c2c1cccc2)C)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C21H18N4O3/c1-24(13-15-10-18(23-28-15)14-6-5-9-22-12-14)21(27)17-11-20(26)25(2)19-8-4-3-7-16(17)19/h3-12H,13H2,1-2H3
• InChIKey: MXZYGIXYWXVYTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4011133
• LogD (pH = 7.4): 1.4169219
• Log P: 1.4171281
• 摩尔折射率: 104.5493 cm^3
• 极化性: 40.348976 Å^3
• 极化表面积: 79.54 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: 0.42
• LOG S: -2.29
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4