N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 355002
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c12C(C(=O)NCc3c(n4cncc4)cccc3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1ccccc1n1ccnc1
• InChI: InChI=1S/C21H20N4O3/c1-28-15-6-7-18-16(10-15)17(11-20(26)24-18)21(27)23-12-14-4-2-3-5-19(14)25-9-8-22-13-25/h2-10,13,17H,11-12H2,1H3,(H,23,27)(H,24,26)
• InChIKey: AEQJPDJWBTUKFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.165227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0112474
• LogD (pH = 7.4): 1.4536898
• Log P: 1.4860631
• 摩尔折射率: 116.1689 cm^3
• 极化性: 40.402534 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 1.24
• LOG S: -3.0
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5