2-(4-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}phenyl)ethan-1-amine

• ChemBase编号: 589483
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: N1(CC(Oc2c(CC)cccc2)C1)Cc1ccc(cc1)CCN
• Canonical SMILES: NCCc1ccc(cc1)CN1CC(C1)Oc1ccccc1CC
• InChI: InChI=1S/C20H26N2O/c1-2-18-5-3-4-6-20(18)23-19-14-22(15-19)13-17-9-7-16(8-10-17)11-12-21/h3-10,19H,2,11-15,21H2,1H3
• InChIKey: USJGQGDLEGZLKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-(4-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}phenyl)ethanamine
• 别名: 2-(4-{[3-(2-ethylphenoxy)-1-azetidinyl]methyl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.53670317
• LogD (pH = 7.4): 1.4137412
• Log P: 3.819354
• 摩尔折射率: 95.7247 cm^3
• 极化性: 37.551746 Å^3
• 极化表面积: 38.49 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: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.31
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 7