3-{[2-(2-methoxyethyl)morpholin-4-yl]methyl}-7-methylquinolin-2-ol

• ChemBase编号: 545494
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(c(nc2c(c1)ccc(c2)C)O)CN1CC(OCC1)CCOC
• Canonical SMILES: COCCC1OCCN(C1)Cc1cc2ccc(cc2nc1O)C
• InChI: InChI=1S/C18H24N2O3/c1-13-3-4-14-10-15(18(21)19-17(14)9-13)11-20-6-8-23-16(12-20)5-7-22-2/h3-4,9-10,16H,5-8,11-12H2,1-2H3,(H,19,21)
• InChIKey: BIUMMRWBDXFWSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2-methoxyethyl)morpholin-4-yl]methyl}-7-methylquinolin-2-ol
• IUPAC传统名: 3-{[2-(2-methoxyethyl)morpholin-4-yl]methyl}-7-methylquinolin-2-ol
• 别名: 3-{[2-(2-methoxyethyl)morpholin-4-yl]methyl}-7-methylquinolin-2-ol

理论计算性质

JChem

• Acid pKa: 10.696947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73883224
• LogD (pH = 7.4): 2.3763144
• Log P: 2.7308617
• 摩尔折射率: 90.5112 cm^3
• 极化性: 36.22647 Å^3
• 极化表面积: 54.82 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -1.77
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5