N-{4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}acetamide

• ChemBase编号: 372740
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c12NC(=O)CC(c1ccc(c2)NC(=O)C)c1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)C1CC(=O)Nc2c1ccc(c2)NC(=O)C
• InChI: InChI=1S/C21H20N2O3/c1-14(25)22-17-9-10-18-19(13-21(26)23-20(18)12-17)16-7-5-15(6-8-16)4-2-3-11-24/h5-10,12,19,24H,3,11,13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: PCAPTLDKNHMWIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}acetamide
• IUPAC传统名: N-{4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl}acetamide
• 别名: N-{4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.4075985
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1703076
• LogD (pH = 7.4): 2.1703074
• Log P: 2.1703076
• 摩尔折射率: 100.8953 cm^3
• 极化性: 37.665237 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.21
• LOG S: -2.78
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5