2-(3-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 534130
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(CC(Oc2c(CC)cccc2)C1)Cc1cc(OCC(=O)N)ccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C20H24N2O3/c1-2-16-7-3-4-9-19(16)25-18-12-22(13-18)11-15-6-5-8-17(10-15)24-14-20(21)23/h3-10,18H,2,11-14H2,1H3,(H2,21,23)
• InChIKey: YREQFKPAPCGDLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[3-(2-ethylphenoxy)-1-azetidinyl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.578673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8733541
• LogD (pH = 7.4): 2.8662047
• Log P: 2.9182937
• 摩尔折射率: 96.8663 cm^3
• 极化性: 37.932926 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.94
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 8