methyl 6-[2-oxo-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyridine-2-carboxylate

• ChemBase编号: 726963
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: N1(C(=O)NCC1)c1cc2NC(=O)CC(c2cc1)c1nc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(n1)C1CC(=O)Nc2c1ccc(c2)N1CCNC1=O
• InChI: InChI=1S/C19H18N4O4/c1-27-18(25)15-4-2-3-14(21-15)13-10-17(24)22-16-9-11(5-6-12(13)16)23-8-7-20-19(23)26/h2-6,9,13H,7-8,10H2,1H3,(H,20,26)(H,22,24)
• InChIKey: QTKYXIHBADHIRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-oxo-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-[2-oxo-7-(2-oxoimidazolidin-1-yl)-3,4-dihydro-1H-quinolin-4-yl]pyridine-2-carboxylate
• 别名: methyl 6-[2-oxo-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.484826
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8593418
• LogD (pH = 7.4): 0.85936135
• Log P: 0.85936195
• 摩尔折射率: 97.5113 cm^3
• 极化性: 36.6239 Å^3
• 极化表面积: 100.63 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: 2
• Log P: -0.38
• LOG S: -2.86
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 4