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

• ChemBase编号: 725936
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C1(C(=O)N(Cc2nc(c[nH]2)C)C)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C17H20N4O3/c1-10-8-18-15(19-10)9-21(2)17(23)13-7-16(22)20-14-5-4-11(24-3)6-12(13)14/h4-6,8,13H,7,9H2,1-3H3,(H,18,19)(H,20,22)
• InChIKey: ZHTZAYXQHWUSIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.796526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.59583884
• LogD (pH = 7.4): 0.013425751
• Log P: 0.032641333
• 摩尔折射率: 89.9905 cm^3
• 极化性: 33.772034 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.94
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4