2-amino-N-benzyl-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 122470
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c1(c(n(c2c(c1=O)cccc2)C)N)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1c(=O)c2ccccc2n(c1N)C)NCc1ccccc1
• InChI: InChI=1S/C18H17N3O2/c1-21-14-10-6-5-9-13(14)16(22)15(17(21)19)18(23)20-11-12-7-3-2-4-8-12/h2-10H,11,19H2,1H3,(H,20,23)
• InChIKey: PDORJYKELDJGRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-benzyl-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 2-amino-N-benzyl-1-methyl-4-oxoquinoline-3-carboxamide
• 别名: 2-amino-N-benzyl-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

登记号

• PubChem SID: 162216823
• PubChem CID: 7463343

理论计算性质

• Acid pKa: 14.948489
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0107281
• LogD (pH = 7.4): 2.0130825
• Log P: 2.0131128
• 摩尔折射率: 99.5953 cm^3
• 极化性: 33.52638 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true