4-[4-(dimethylamino)phenyl]-2-oxo-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide

• ChemBase编号: 654306
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(cc2c(c1)C(CC(=O)N2)c1ccc(N(C)C)cc1)N1CCCC1)C(=O)N
• Canonical SMILES: O=C1Nc2cc(N3CCCC3)c(cc2C(C1)c1ccc(cc1)N(C)C)C(=O)N
• InChI: InChI=1S/C22H26N4O2/c1-25(2)15-7-5-14(6-8-15)16-12-21(27)24-19-13-20(26-9-3-4-10-26)18(22(23)28)11-17(16)19/h5-8,11,13,16H,3-4,9-10,12H2,1-2H3,(H2,23,28)(H,24,27)
• InChIKey: UAMMCRKEXGXAAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethylamino)phenyl]-2-oxo-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
• IUPAC传统名: 4-[4-(dimethylamino)phenyl]-2-oxo-7-(pyrrolidin-1-yl)-3,4-dihydro-1H-quinoline-6-carboxamide
• 别名: 4-[4-(dimethylamino)phenyl]-2-oxo-7-pyrrolidin-1-yl-1,2,3,4-tetrahydroquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.180776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3153808
• LogD (pH = 7.4): 2.4086385
• Log P: 2.4099674
• 摩尔折射率: 114.3061 cm^3
• 极化性: 41.34028 Å^3
• 极化表面积: 78.67 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: 2
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.25
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4