2-[7-methoxy-2-oxo-6-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-4-yl]benzonitrile

• ChemBase编号: 769562
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12c(NC(=O)CC1c1c(C#N)cccc1)cc(c(c2)N1CCCC1)OC
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1N1CCCC1)c1ccccc1C#N
• InChI: InChI=1S/C21H21N3O2/c1-26-20-12-18-17(10-19(20)24-8-4-5-9-24)16(11-21(25)23-18)15-7-3-2-6-14(15)13-22/h2-3,6-7,10,12,16H,4-5,8-9,11H2,1H3,(H,23,25)
• InChIKey: VGOLIPXXRYNYDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-methoxy-2-oxo-6-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-4-yl]benzonitrile
• IUPAC传统名: 2-[7-methoxy-2-oxo-6-(pyrrolidin-1-yl)-3,4-dihydro-1H-quinolin-4-yl]benzonitrile
• 别名: 2-(7-methoxy-2-oxo-6-pyrrolidin-1-yl-1,2,3,4-tetrahydroquinolin-4-yl)benzonitrile

理论计算性质

JChem

• Acid pKa: 14.543676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1462545
• LogD (pH = 7.4): 3.1496644
• Log P: 3.1497083
• 摩尔折射率: 102.9839 cm^3
• 极化性: 38.03231 Å^3
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.84
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 3