2-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 580685
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c25-20-14-17(16-8-2-3-9-18(16)23-20)21(26)22-11-13-24-12-5-7-15-6-1-4-10-19(15)24/h1-4,6,8-10,14H,5,7,11-13H2,(H,22,26)(H,23,25)
• InChIKey: XDYBHHJHGLRHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.374358
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.852393
• LogD (pH = 7.4): 2.898563
• Log P: 2.899185
• 摩尔折射率: 104.4255 cm^3
• 极化性: 38.32956 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: 2
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.92
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4