[1-(3-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}phenyl)ethyl]dimethylamine

• ChemBase编号: 750895
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(CC(Oc2c(OC)cccc2)C1)Cc1cc(C(N(C)C)C)ccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C21H28N2O2/c1-16(22(2)3)18-9-7-8-17(12-18)13-23-14-19(15-23)25-21-11-6-5-10-20(21)24-4/h5-12,16,19H,13-15H2,1-4H3
• InChIKey: SFRTXKRPANDASR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}phenyl)ethyl]dimethylamine
• IUPAC传统名: [1-(3-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}phenyl)ethyl]dimethylamine
• 别名: 1-(3-{[3-(2-methoxyphenoxy)-1-azetidinyl]methyl}phenyl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56971645
• LogD (pH = 7.4): 1.8194132
• Log P: 3.647235
• 摩尔折射率: 102.2788 cm^3
• 极化性: 40.196404 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.27
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7