6-methoxy-2-oxo-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 528816
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: n1c(occ1CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C21H19N3O4/c1-27-15-7-8-18-16(9-15)17(10-19(25)24-18)20(26)22-11-14-12-28-21(23-14)13-5-3-2-4-6-13/h2-9,12,17H,10-11H2,1H3,(H,22,26)(H,24,25)
• InChIKey: IODSDSBDAOFADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-oxo-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-2-oxo-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-2-oxo-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.3671255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7710313
• LogD (pH = 7.4): 1.7710317
• Log P: 1.7710322
• 摩尔折射率: 113.5093 cm^3
• 极化性: 39.58247 Å^3
• 极化表面积: 93.46 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: 2
• Log P: 1.62
• LOG S: -3.33
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 5