N-[4-(2-cyanophenyl)-8-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]cyclopentanecarboxamide

• ChemBase编号: 637909
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c12c(C(c3c(C#N)cccc3)CC(=O)N1)ccc(c2C)NC(=O)C1CCCC1
• Canonical SMILES: N#Cc1ccccc1C1CC(=O)Nc2c1ccc(c2C)NC(=O)C1CCCC1
• InChI: InChI=1S/C23H23N3O2/c1-14-20(25-23(28)15-6-2-3-7-15)11-10-18-19(12-21(27)26-22(14)18)17-9-5-4-8-16(17)13-24/h4-5,8-11,15,19H,2-3,6-7,12H2,1H3,(H,25,28)(H,26,27)
• InChIKey: NFZIWDKSBZAZJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-cyanophenyl)-8-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]cyclopentanecarboxamide
• IUPAC传统名: N-[4-(2-cyanophenyl)-8-methyl-2-oxo-3,4-dihydro-1H-quinolin-7-yl]cyclopentanecarboxamide
• 别名: N-[4-(2-cyanophenyl)-8-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.470976
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2136035
• LogD (pH = 7.4): 4.213603
• Log P: 4.2136035
• 摩尔折射率: 111.0565 cm^3
• 极化性: 41.020172 Å^3
• 极化表面积: 81.99 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: 2
• Log P: 2.77
• LOG S: -4.55
• 极化表面积: 81.99 Å^2
• 可自由旋转的化学键: 3