2-(2-methoxy-4-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 728033
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(CC(Oc2c(C)cccc2)C1)Cc1cc(c(OCC(=O)N)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)CN1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C20H24N2O4/c1-14-5-3-4-6-17(14)26-16-11-22(12-16)10-15-7-8-18(19(9-15)24-2)25-13-20(21)23/h3-9,16H,10-13H2,1-2H3,(H2,21,23)
• InChIKey: QRNYQUNMYRQOIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-methoxy-4-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(2-methoxy-4-{[3-(2-methylphenoxy)-1-azetidinyl]methyl}phenoxy)acetamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.5119234
• LogD (pH = 7.4): 2.2875981
• Log P: 2.3160539
• 摩尔折射率: 98.7285 cm^3
• 极化性: 38.61316 Å^3
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.1610155
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 1.93
• LOG S: -3.45
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1