N-[2-(1H-imidazol-4-yl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 670434
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c12C(C(=O)NCCc3nc[nH]c3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H18N4O3/c1-23-11-2-3-14-12(6-11)13(7-15(21)20-14)16(22)18-5-4-10-8-17-9-19-10/h2-3,6,8-9,13H,4-5,7H2,1H3,(H,17,19)(H,18,22)(H,20,21)
• InChIKey: WTHNGIPTEZMFEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.065834
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.86618674
• LogD (pH = 7.4): -0.12911367
• Log P: -0.077086724
• 摩尔折射率: 85.3525 cm^3
• 极化性: 32.012592 Å^3
• 极化表面积: 96.11 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: 4
• 质子供体: 3
• Log P: -0.54
• LOG S: -2.34
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5