N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-N-propyl-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 430414
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCC)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CCCN(C(=O)c1cc(=O)[nH]c2c1cccc2)Cc1nccn1C
• InChI: InChI=1S/C18H20N4O2/c1-3-9-22(12-16-19-8-10-21(16)2)18(24)14-11-17(23)20-15-7-5-4-6-13(14)15/h4-8,10-11H,3,9,12H2,1-2H3,(H,20,23)
• InChIKey: IYNVDMTXXKVGQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-N-propyl-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-2-oxo-N-propyl-1H-quinoline-4-carboxamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-N-propyl-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.376714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96223485
• LogD (pH = 7.4): 1.493154
• Log P: 1.510815
• 摩尔折射率: 93.9577 cm^3
• 极化性: 34.731174 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.49
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5