N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-2-(4-oxo-1,4-dihydroquinolin-1-yl)acetamide

• ChemBase编号: 841810
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)N(Cc1ccc(cc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1ccc(=O)c2c1cccc2)Cc1ccc(cc1)CC
• InChI: InChI=1S/C23H26N2O3/c1-3-18-8-10-19(11-9-18)16-25(14-15-28-2)23(27)17-24-13-12-22(26)20-6-4-5-7-21(20)24/h4-13H,3,14-17H2,1-2H3
• InChIKey: GTCALBRKWPSEKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-2-(4-oxo-1,4-dihydroquinolin-1-yl)acetamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-2-(4-oxoquinolin-1-yl)acetamide
• 别名: N-(4-ethylbenzyl)-N-(2-methoxyethyl)-2-(4-oxoquinolin-1(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.674274
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5397422
• LogD (pH = 7.4): 3.539743
• Log P: 3.539743
• 摩尔折射率: 112.252 cm^3
• 极化性: 42.216583 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.34
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 8