6-methoxy-N-methyl-2-oxo-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 833303
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C1(C(=O)N(Cc2noc(c2)C(C)C)C)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(Cc1noc(c1)C(C)C)C
• InChI: InChI=1S/C19H23N3O4/c1-11(2)17-7-12(21-26-17)10-22(3)19(24)15-9-18(23)20-16-6-5-13(25-4)8-14(15)16/h5-8,11,15H,9-10H2,1-4H3,(H,20,23)
• InChIKey: KXOAIMOHYNDCDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-methyl-2-oxo-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-6-methoxy-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[(5-isopropyl-3-isoxazolyl)methyl]-6-methoxy-N-methyl-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.224321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4796476
• LogD (pH = 7.4): 1.4796485
• Log P: 1.4796486
• 摩尔折射率: 98.1823 cm^3
• 极化性: 36.63091 Å^3
• 极化表面积: 84.67 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: 0.96
• LOG S: -2.63
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5