4-benzyl-2-oxo-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide

• ChemBase编号: 418444
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c(cc2c(c1)C(CC(=O)N2)Cc1ccccc1)N1CCCC1)C(=O)N
• Canonical SMILES: O=C1CC(Cc2ccccc2)c2c(N1)cc(c(c2)C(=O)N)N1CCCC1
• InChI: InChI=1S/C21H23N3O2/c22-21(26)17-12-16-15(10-14-6-2-1-3-7-14)11-20(25)23-18(16)13-19(17)24-8-4-5-9-24/h1-3,6-7,12-13,15H,4-5,8-11H2,(H2,22,26)(H,23,25)
• InChIKey: DPKCALSGRBVESN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.229799
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7463925
• LogD (pH = 7.4): 2.7464905
• Log P: 2.7464921
• 摩尔折射率: 104.4785 cm^3
• 极化性: 38.360306 Å^3
• 极化表面积: 75.43 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: 2.9
• LOG S: -4.22
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4