2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylacetamide

• ChemBase编号: 454049
• 分子式: C24H24N2O2
• 平均质量: 372.45956
• 单一同位素质量: 372.18377802
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)N(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)Cn1c(=O)cc(c2c1cccc2)C)CC#Cc1ccccc1
• InChI: InChI=1S/C24H24N2O2/c1-3-15-25(16-9-12-20-10-5-4-6-11-20)24(28)18-26-22-14-8-7-13-21(22)19(2)17-23(26)27/h4-8,10-11,13-14,17H,3,15-16,18H2,1-2H3
• InChIKey: UQQIGBKPYUUBTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylacetamide
• IUPAC传统名: 2-(4-methyl-2-oxoquinolin-1-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylacetamide
• 别名: 2-(4-methyl-2-oxoquinolin-1(2H)-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 15.147896
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9566433
• LogD (pH = 7.4): 3.9566433
• Log P: 3.9566433
• 摩尔折射率: 109.8944 cm^3
• 极化性: 42.431995 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.33
• LOG S: -5.62
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 7