1-[2-({[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}methyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 705670
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c12c(nc(cc1O)CNCC1CN(C(=O)C)CCO1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CNCC1OCCN(C1)C(=O)C
• InChI: InChI=1S/C19H25N3O3/c1-12-6-13(2)19-17(7-12)18(24)8-15(21-19)9-20-10-16-11-22(14(3)23)4-5-25-16/h6-8,16,20H,4-5,9-11H2,1-3H3,(H,21,24)
• InChIKey: FEZNDASHADFMFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}methyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 1-[2-({[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}methyl)morpholin-4-yl]ethanone
• 别名: 2-({[(4-acetylmorpholin-2-yl)methyl]amino}methyl)-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.550894
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.53601235
• LogD (pH = 7.4): 1.1349995
• Log P: 1.5808041
• 摩尔折射率: 95.8034 cm^3
• 极化性: 38.499985 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: 2.38
• LOG S: -3.74
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4