1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 511724
• 分子式: C19H20FNO3
• 平均质量: 329.3654032
• 单一同位素质量: 329.14272173
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C19H20FNO3/c1-12-4-3-5-13(2)19(12)24-15-10-21(11-15)18(23)9-14-6-7-17(22)16(20)8-14/h3-8,15,22H,9-11H2,1-2H3
• InChIKey: HHPVBOMZGHYSKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone
• 别名: 4-{2-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-2-oxoethyl}-2-fluorophenol

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.649141
• LogD (pH = 7.4): 3.6092257
• Log P: 3.6496747
• 摩尔折射率: 89.5143 cm^3
• 极化性: 34.09199 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: 3.14
• LOG S: -3.7
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4