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

• ChemBase编号: 698003
• 分子式: C20H23NO5
• 平均质量: 357.40032
• 单一同位素质量: 357.15762284
• SMILES: N1(C(=O)Cc2cc(c(cc2)OC)OC)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H23NO5/c1-23-15-5-4-6-16(11-15)26-17-12-21(13-17)20(22)10-14-7-8-18(24-2)19(9-14)25-3/h4-9,11,17H,10,12-13H2,1-3H3
• InChIKey: ISQQKIOROQDNRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]ethanone
• 别名: 1-[(3,4-dimethoxyphenyl)acetyl]-3-(3-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: 37.850006 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