2-(3-methoxyphenoxy)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]propan-1-one

• ChemBase编号: 749477
• 分子式: C20H23NO5
• 平均质量: 357.40032
• 单一同位素质量: 357.15762284
• SMILES: N1(C(=O)C(Oc2cc(OC)ccc2)C)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1cccc(c1)OC(C(=O)N1CC(C1)Oc1ccccc1OC)C
• InChI: InChI=1S/C20H23NO5/c1-14(25-16-8-6-7-15(11-16)23-2)20(22)21-12-17(13-21)26-19-10-5-4-9-18(19)24-3/h4-11,14,17H,12-13H2,1-3H3
• InChIKey: FJJKMHPIRODBFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxy)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]propan-1-one
• IUPAC传统名: 2-(3-methoxyphenoxy)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]propan-1-one
• 别名: 3-(2-methoxyphenoxy)-1-[2-(3-methoxyphenoxy)propanoyl]azetidine

理论计算性质

JChem

• Acid pKa: 17.24193
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7196808
• LogD (pH = 7.4): 2.7196808
• Log P: 2.7196808
• 摩尔折射率: 95.8951 cm^3
• 极化性: 37.853165 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: 2.32
• LOG S: -3.79
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7