1-(2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}ethyl)imidazolidin-2-one

• ChemBase编号: 517861
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c12c(c(cc(n1)CNCCN1C(=O)NCC1)O)c(ccc2C)C
• Canonical SMILES: Cc1ccc(c2c1nc(CNCCN1CCNC1=O)cc2O)C
• InChI: InChI=1S/C17H22N4O2/c1-11-3-4-12(2)16-15(11)14(22)9-13(20-16)10-18-5-7-21-8-6-19-17(21)23/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: LLSUIJTYGAUDIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}ethyl)imidazolidin-2-one
• 别名: 1-(2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}ethyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 10.37311
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5951743
• LogD (pH = 7.4): 1.0531527
• Log P: 1.4581431
• 摩尔折射率: 88.6631 cm^3
• 极化性: 35.261166 Å^3
• 极化表面积: 77.49 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: 4
• 质子供体: 3
• Log P: 2.44
• LOG S: -3.58
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 5