2-oxo-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 674148
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(C(=O)NC(CN2Cc3c(CC2)cccc3)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CC(NC(=O)c1cc(=O)[nH]c2c1cccc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23N3O2/c1-15(13-25-11-10-16-6-2-3-7-17(16)14-25)23-22(27)19-12-21(26)24-20-9-5-4-8-18(19)20/h2-9,12,15H,10-11,13-14H2,1H3,(H,23,27)(H,24,26)
• InChIKey: MAKIGXDJQKJPBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-1-methylethyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.372966
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.24436453
• LogD (pH = 7.4): 2.0076997
• Log P: 2.704544
• 摩尔折射率: 108.3574 cm^3
• 极化性: 40.558224 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.64
• LOG S: -4.09
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4