2-(2,4-dimethoxyphenyl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 741882
• 分子式: C20H23NO5
• 平均质量: 357.40032
• 单一同位素质量: 357.15762284
• SMILES: N1(C(=O)Cc2c(cc(cc2)OC)OC)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccc(c(c1)OC)CC(=O)N1CC(C1)Oc1ccccc1OC
• InChI: InChI=1S/C20H23NO5/c1-23-15-9-8-14(19(11-15)25-3)10-20(22)21-12-16(13-21)26-18-7-5-4-6-17(18)24-2/h4-9,11,16H,10,12-13H2,1-3H3
• InChIKey: NANWIBZKDVKXBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxyphenyl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-dimethoxyphenyl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethanone
• 别名: 1-[(2,4-dimethoxyphenyl)acetyl]-3-(2-methoxyphenoxy)azetidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3106816
• LogD (pH = 7.4): 2.3106816
• Log P: 2.3106816
• 摩尔折射率: 96.6242 cm^3
• 极化性: 37.85018 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.74
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7