N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-2-(4-oxo-1,4-dihydroquinolin-1-yl)acetamide

• ChemBase编号: 595257
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)N(C(C(C)C)C)Cc1occc1
• Canonical SMILES: CC(C(N(C(=O)Cn1ccc(=O)c2c1cccc2)Cc1ccco1)C)C
• InChI: InChI=1S/C21H24N2O3/c1-15(2)16(3)23(13-17-7-6-12-26-17)21(25)14-22-11-10-20(24)18-8-4-5-9-19(18)22/h4-12,15-16H,13-14H2,1-3H3
• InChIKey: OHUSRCCXKKXOLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-2-(4-oxo-1,4-dihydroquinolin-1-yl)acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-2-(4-oxoquinolin-1-yl)acetamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-2-(4-oxoquinolin-1(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.671984
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3498526
• LogD (pH = 7.4): 3.349853
• Log P: 3.349853
• 摩尔折射率: 102.1202 cm^3
• 极化性: 38.465725 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.76
• 极化表面积: 55.45 Å^2
• 可自由旋转的化学键: 6