1-[3-(3-ethylphenoxy)azetidin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethan-1-one

• ChemBase编号: 349881
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: N1(C(=O)C(c2ccc(cc2)OC)O)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)C(c1ccc(cc1)OC)O
• InChI: InChI=1S/C20H23NO4/c1-3-14-5-4-6-17(11-14)25-18-12-21(13-18)20(23)19(22)15-7-9-16(24-2)10-8-15/h4-11,18-19,22H,3,12-13H2,1-2H3
• InChIKey: FRIVYVARIAMZSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-ethylphenoxy)azetidin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[3-(3-ethylphenoxy)azetidin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone
• 别名: 2-[3-(3-ethylphenoxy)-1-azetidinyl]-1-(4-methoxyphenyl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.4567585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8688557
• LogD (pH = 7.4): 2.868852
• Log P: 2.8688557
• 摩尔折射率: 94.6782 cm^3
• 极化性: 37.02342 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.26
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6