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

• ChemBase编号: 515056
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: N1(C(=O)CC(c2c1cccc2)C(=O)NCCc1nc[nH]c1)C
• Canonical SMILES: O=C(C1CC(=O)N(c2c1cccc2)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H18N4O2/c1-20-14-5-3-2-4-12(14)13(8-15(20)21)16(22)18-7-6-11-9-17-10-19-11/h2-5,9-10,13H,6-8H2,1H3,(H,17,19)(H,18,22)
• InChIKey: YPISUOUVLWBPKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.099018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8444494
• LogD (pH = 7.4): -0.10737627
• Log P: -0.055349395
• 摩尔折射率: 82.0052 cm^3
• 极化性: 31.31118 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.58
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4