1-[2-({[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 365408
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: c12c(c(cc(n1)CNCC1CN(C(=O)C)CCO1)O)cccc2Cl
• Canonical SMILES: CC(=O)N1CCOC(C1)CNCc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C17H20ClN3O3/c1-11(22)21-5-6-24-13(10-21)9-19-8-12-7-16(23)14-3-2-4-15(18)17(14)20-12/h2-4,7,13,19H,5-6,8-10H2,1H3,(H,20,23)
• InChIKey: JZYOHNAEVLXQIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 1-[2-({[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)morpholin-4-yl]ethanone
• 别名: 2-({[(4-acetylmorpholin-2-yl)methyl]amino}methyl)-8-chloroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.950807
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8912786
• LogD (pH = 7.4): 0.745195
• Log P: 1.1580061
• 摩尔折射率: 90.5258 cm^3
• 极化性: 36.868214 Å^3
• 极化表面积: 74.69 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: 2
• Log P: 1.8
• LOG S: -3.29
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4