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

• ChemBase编号: 692601
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: N1(CC(C1)Oc1cc(ccc1)C)Cc1ccc(OCC(=O)OC)cc1
• Canonical SMILES: COC(=O)COc1ccc(cc1)CN1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C20H23NO4/c1-15-4-3-5-18(10-15)25-19-12-21(13-19)11-16-6-8-17(9-7-16)24-14-20(22)23-2/h3-10,19H,11-14H2,1-2H3
• InChIKey: PMOCILLDJJLZOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3305461
• LogD (pH = 7.4): 3.3677676
• Log P: 3.4265618
• 摩尔折射率: 95.2122 cm^3
• 极化性: 37.48854 Å^3
• 极化表面积: 48.0 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: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.04
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8