N-benzyl-2-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 742391
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(CC(=O)N(Cc2ccccc2)CC2OCCC2)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C(N(Cc1ccccc1)CC1CCCO1)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C23H26N2O3/c26-22-13-12-19-9-4-5-11-21(19)25(22)17-23(27)24(16-20-10-6-14-28-20)15-18-7-2-1-3-8-18/h1-5,7-9,11,20H,6,10,12-17H2
• InChIKey: WFRZYEBSJSUQTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-benzyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-benzyl-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.212238
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.64214
• LogD (pH = 7.4): 2.64214
• Log P: 2.64214
• 摩尔折射率: 107.8693 cm^3
• 极化性: 41.812706 Å^3
• 极化表面积: 49.85 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: 2.88
• LOG S: -4.42
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6