2-(3-fluoro-4-hydroxyphenyl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 720924
• 分子式: C18H18FNO4
• 平均质量: 331.3382232
• 单一同位素质量: 331.12198628
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C18H18FNO4/c1-23-16-4-2-3-5-17(16)24-13-10-20(11-13)18(22)9-12-6-7-15(21)14(19)8-12/h2-8,13,21H,9-11H2,1H3
• InChIKey: NBQASXNCDBUNHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethanone
• 别名: 2-fluoro-4-{2-[3-(2-methoxyphenoxy)-1-azetidinyl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.464627
• LogD (pH = 7.4): 2.4247117
• Log P: 2.4651606
• 摩尔折射率: 85.8951 cm^3
• 极化性: 33.1141 Å^3
• 极化表面积: 59.0 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: 2.04
• LOG S: -2.78
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5