4-(8-hydroxyquinolin-2-yl)-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 576179
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: n1c(C2c3c(NC(=O)C2)cc(N2C(=O)NCC2)cc3)ccc2c1c(O)ccc2
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1ccc2c(n1)c(O)ccc2)N1CCNC1=O
• InChI: InChI=1S/C21H18N4O3/c26-18-3-1-2-12-4-7-16(24-20(12)18)15-11-19(27)23-17-10-13(5-6-14(15)17)25-9-8-22-21(25)28/h1-7,10,15,26H,8-9,11H2,(H,22,28)(H,23,27)
• InChIKey: KWIRBSPBTMVRIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-hydroxyquinolin-2-yl)-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(8-hydroxyquinolin-2-yl)-7-(2-oxoimidazolidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 8-hydroxy-7'-(2-oxoimidazolidin-1-yl)-3',4'-dihydro-2,4'-biquinolin-2'(1'H)-one

理论计算性质

JChem

• Acid pKa: 9.322619
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7328085
• LogD (pH = 7.4): 1.7364806
• Log P: 1.7417964
• 摩尔折射率: 103.9171 cm^3
• 极化性: 40.25508 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.33
• LOG S: -2.48
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 2