5,8-dimethyl-2-({[3-(morpholin-4-yl)propyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 688670
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c12c(c(cc(n1)CNCCCN1CCOCC1)O)c(ccc2C)C
• Canonical SMILES: Cc1ccc(c2c1nc(CNCCCN1CCOCC1)cc2O)C
• InChI: InChI=1S/C19H27N3O2/c1-14-4-5-15(2)19-18(14)17(23)12-16(21-19)13-20-6-3-7-22-8-10-24-11-9-22/h4-5,12,20H,3,6-11,13H2,1-2H3,(H,21,23)
• InChIKey: PJDAGAPEZOEEET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethyl-2-({[3-(morpholin-4-yl)propyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 5,8-dimethyl-2-({[3-(morpholin-4-yl)propyl]amino}methyl)quinolin-4-ol
• 别名: 5,8-dimethyl-2-{[(3-morpholin-4-ylpropyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.490831
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0647477
• LogD (pH = 7.4): 1.2069703
• Log P: 2.3541024
• 摩尔折射率: 96.7274 cm^3
• 极化性: 38.844803 Å^3
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.65
• LOG S: -2.86
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 6