2-(4-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}morpholin-2-yl)ethan-1-ol

• ChemBase编号: 763541
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: n1c(c(cc2c1ccc(c2)C)CN1CC(OCC1)CCO)c1ccc(cc1)F
• Canonical SMILES: OCCC1OCCN(C1)Cc1cc2cc(C)ccc2nc1c1ccc(cc1)F
• InChI: InChI=1S/C23H25FN2O2/c1-16-2-7-22-18(12-16)13-19(14-26-9-11-28-21(15-26)8-10-27)23(25-22)17-3-5-20(24)6-4-17/h2-7,12-13,21,27H,8-11,14-15H2,1H3
• InChIKey: ANTZGINWTGUJCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}morpholin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}morpholin-2-yl)ethanol
• 别名: 2-(4-{[2-(4-fluorophenyl)-6-methyl-3-quinolinyl]methyl}-2-morpholinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.8879385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1827226
• LogD (pH = 7.4): 3.7227428
• Log P: 3.9726205
• 摩尔折射率: 108.4462 cm^3
• 极化性: 44.330967 Å^3
• 极化表面积: 45.59 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: 1
• Log P: 2.74
• LOG S: -3.31
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5