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

• ChemBase编号: 848028
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(C1c2c(N(C(=O)C1)C)cccc2)N(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: CC(N(C(=O)C1CC(=O)N(c2c1cccc2)C)Cc1nccn1C)C
• InChI: InChI=1S/C19H24N4O2/c1-13(2)23(12-17-20-9-10-21(17)3)19(25)15-11-18(24)22(4)16-8-6-5-7-14(15)16/h5-10,13,15H,11-12H2,1-4H3
• InChIKey: CBVFWRGCLCPRCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.779194
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37148944
• LogD (pH = 7.4): 0.9024071
• Log P: 0.92006755
• 摩尔折射率: 96.1158 cm^3
• 极化性: 36.745407 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.11
• LOG S: -2.63
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4