1-[4-(2-fluoro-6-methoxyphenyl)phenyl]-2-(morpholin-4-yl)ethan-1-ol

• ChemBase编号: 596312
• 分子式: C19H22FNO3
• 平均质量: 331.3812832
• 单一同位素质量: 331.15837179
• SMILES: c1(c2ccc(C(CN3CCOCC3)O)cc2)c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1c1ccc(cc1)C(CN1CCOCC1)O)F
• InChI: InChI=1S/C19H22FNO3/c1-23-18-4-2-3-16(20)19(18)15-7-5-14(6-8-15)17(22)13-21-9-11-24-12-10-21/h2-8,17,22H,9-13H2,1H3
• InChIKey: DEWXQKNYLXHXMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-fluoro-6-methoxyphenyl)phenyl]-2-(morpholin-4-yl)ethan-1-ol
• IUPAC传统名: 1-[4-(2-fluoro-6-methoxyphenyl)phenyl]-2-(morpholin-4-yl)ethanol
• 别名: 1-(2'-fluoro-6'-methoxybiphenyl-4-yl)-2-morpholin-4-ylethanol

理论计算性质

JChem

• Acid pKa: 14.05761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3854176
• LogD (pH = 7.4): 2.6020129
• Log P: 2.6980631
• 摩尔折射率: 91.4535 cm^3
• 极化性: 36.59624 Å^3
• 极化表面积: 41.93 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: 2.7
• LOG S: -2.92
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5