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

• ChemBase编号: 718536
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N(Cc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1c(=O)ccc2c1cccc2)Cc1ccccc1F
• InChI: InChI=1S/C21H21FN2O3/c1-27-13-12-23(14-17-7-2-4-8-18(17)22)21(26)15-24-19-9-5-3-6-16(19)10-11-20(24)25/h2-11H,12-15H2,1H3
• InChIKey: RFMDIFDLVOFATQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.201675
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3998008
• LogD (pH = 7.4): 2.3998008
• Log P: 2.3998008
• 摩尔折射率: 101.9678 cm^3
• 极化性: 38.358494 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.42
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 7