N-ethyl-2-[4-(6-methoxy-4-oxo-1,4-dihydroquinoline-3-carbonyl)piperazin-1-yl]acetamide

• ChemBase编号: 375045
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)OC)C(=O)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1c[nH]c2c(c1=O)cc(cc2)OC
• InChI: InChI=1S/C19H24N4O4/c1-3-20-17(24)12-22-6-8-23(9-7-22)19(26)15-11-21-16-5-4-13(27-2)10-14(16)18(15)25/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: NRTTYWTXPKAWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(6-methoxy-4-oxo-1,4-dihydroquinoline-3-carbonyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-ethyl-2-[4-(6-methoxy-4-oxo-1H-quinoline-3-carbonyl)piperazin-1-yl]acetamide
• 别名: N-ethyl-2-{4-[(6-methoxy-4-oxo-1,4-dihydro-3-quinolinyl)carbonyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 7.771272
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0047032563
• LogD (pH = 7.4): -0.028120358
• Log P: 0.11855558
• 摩尔折射率: 102.774 cm^3
• 极化性: 38.414207 Å^3
• 极化表面积: 90.98 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: 1.95
• LOG S: -3.58
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 5