N-[4-(8-hydroxyquinolin-2-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]propanamide

• ChemBase编号: 677237
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: n1c(C2c3c(NC(=O)C2)cc(c(c3)NC(=O)CC)OC)ccc2c1c(O)ccc2
• Canonical SMILES: CCC(=O)Nc1cc2c(cc1OC)NC(=O)CC2c1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C22H21N3O4/c1-3-20(27)24-17-9-13-14(10-21(28)23-16(13)11-19(17)29-2)15-8-7-12-5-4-6-18(26)22(12)25-15/h4-9,11,14,26H,3,10H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: IWDJNWMJHAZCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(8-hydroxyquinolin-2-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]propanamide
• IUPAC传统名: N-[4-(8-hydroxyquinolin-2-yl)-7-methoxy-2-oxo-3,4-dihydro-1H-quinolin-6-yl]propanamide
• 别名: N-(8-hydroxy-7'-methoxy-2'-oxo-1',2',3',4'-tetrahydro-2,4'-biquinolin-6'-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.322356
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6930017
• LogD (pH = 7.4): 2.6966705
• Log P: 2.7019894
• 摩尔折射率: 110.2869 cm^3
• 极化性: 42.36802 Å^3
• 极化表面积: 100.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.87
• LOG S: -3.07
• 极化表面积: 100.55 Å^2
• 可自由旋转的化学键: 4