6-methoxy-2-oxo-N-(1,2,3,4-tetrahydroquinolin-1-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 424056
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1(NC(=O)C2c3c(NC(=O)C2)ccc(c3)OC)c2c(CCC1)cccc2
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NN1CCCc2c1cccc2
• InChI: InChI=1S/C20H21N3O3/c1-26-14-8-9-17-15(11-14)16(12-19(24)21-17)20(25)22-23-10-4-6-13-5-2-3-7-18(13)23/h2-3,5,7-9,11,16H,4,6,10,12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: PSPNVFCSVPCFIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-oxo-N-(1,2,3,4-tetrahydroquinolin-1-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-quinolin-1-yl)-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-(3,4-dihydro-1(2H)-quinolinyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.811998
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4082887
• LogD (pH = 7.4): 2.408324
• Log P: 2.408326
• 摩尔折射率: 110.1077 cm^3
• 极化性: 37.338547 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2