2-(5-fluoro-2-methylphenyl)-1-[2-(2-hydroxyethyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 390149
• 分子式: C15H20FNO3
• 平均质量: 281.3226032
• 单一同位素质量: 281.14272173
• SMILES: N1(C(=O)Cc2c(ccc(c2)F)C)CC(OCC1)CCO
• Canonical SMILES: OCCC1OCCN(C1)C(=O)Cc1cc(F)ccc1C
• InChI: InChI=1S/C15H20FNO3/c1-11-2-3-13(16)8-12(11)9-15(19)17-5-7-20-14(10-17)4-6-18/h2-3,8,14,18H,4-7,9-10H2,1H3
• InChIKey: ILODZCMZMQSXMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-1-[2-(2-hydroxyethyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-1-[2-(2-hydroxyethyl)morpholin-4-yl]ethanone
• 别名: 2-{4-[(5-fluoro-2-methylphenyl)acetyl]-2-morpholinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.887916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1186513
• LogD (pH = 7.4): 1.1186513
• Log P: 1.1186513
• 摩尔折射率: 74.1412 cm^3
• 极化性: 28.32196 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.67
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4