N-ethyl-N-(oxan-4-ylmethyl)-2-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)acetamide

• ChemBase编号: 610056
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(CC(=O)N(CC2CCOCC2)CC)C(=O)CCc2c1cccc2
• Canonical SMILES: CCN(C(=O)CN1C(=O)CCc2c1cccc2)CC1CCOCC1
• InChI: InChI=1S/C19H26N2O3/c1-2-20(13-15-9-11-24-12-10-15)19(23)14-21-17-6-4-3-5-16(17)7-8-18(21)22/h3-6,15H,2,7-14H2,1H3
• InChIKey: TWXNWUBWUQQTHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(oxan-4-ylmethyl)-2-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-(oxan-4-ylmethyl)-2-(2-oxo-3,4-dihydroquinolin-1-yl)acetamide
• 别名: N-ethyl-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.284962
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2776725
• LogD (pH = 7.4): 1.2776725
• Log P: 1.2776725
• 摩尔折射率: 93.0441 cm^3
• 极化性: 35.908802 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.24
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5