N-{4-[(benzyloxy)methyl]-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl}-2,2-dimethylpropanamide

• ChemBase编号: 677480
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: c12NC(=O)CC(c1cc(NC(=O)C(C)(C)C)c(c2)OC)COCc1ccccc1
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1NC(=O)C(C)(C)C)COCc1ccccc1
• InChI: InChI=1S/C23H28N2O4/c1-23(2,3)22(27)25-19-11-17-16(14-29-13-15-8-6-5-7-9-15)10-21(26)24-18(17)12-20(19)28-4/h5-9,11-12,16H,10,13-14H2,1-4H3,(H,24,26)(H,25,27)
• InChIKey: ZAERUGFZVZDSGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(benzyloxy)methyl]-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{4-[(benzyloxy)methyl]-7-methoxy-2-oxo-3,4-dihydro-1H-quinolin-6-yl}-2,2-dimethylpropanamide
• 别名: N-{4-[(benzyloxy)methyl]-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 12.312825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6920881
• LogD (pH = 7.4): 3.6920831
• Log P: 3.6920881
• 摩尔折射率: 114.9786 cm^3
• 极化性: 43.20586 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: 2.72
• LOG S: -4.41
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7