N-[2-(benzyloxy)ethyl]-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 698131
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c12NC(=O)CC(c1cccc2OC)C(=O)NCCOCc1ccccc1
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)NCCOCc1ccccc1
• InChI: InChI=1S/C20H22N2O4/c1-25-17-9-5-8-15-16(12-18(23)22-19(15)17)20(24)21-10-11-26-13-14-6-3-2-4-7-14/h2-9,16H,10-13H2,1H3,(H,21,24)(H,22,23)
• InChIKey: BKRZVJSJHJEXLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)ethyl]-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(benzyloxy)ethyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[2-(benzyloxy)ethyl]-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.209124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6759231
• LogD (pH = 7.4): 1.6759168
• Log P: 1.6759231
• 摩尔折射率: 99.264 cm^3
• 极化性: 37.69998 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.13
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7