5-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 712182
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(CC(Oc2c(OC)cccc2)C1)Cc1cnc(N(C)C)cc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C18H23N3O2/c1-20(2)18-9-8-14(10-19-18)11-21-12-15(13-21)23-17-7-5-4-6-16(17)22-3/h4-10,15H,11-13H2,1-3H3
• InChIKey: FKWQIOGGYAEGCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{[3-(2-methoxyphenoxy)-1-azetidinyl]methyl}-N,N-dimethyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.043896
• LogD (pH = 7.4): 2.7536032
• Log P: 2.774092
• 摩尔折射率: 91.9025 cm^3
• 极化性: 35.202896 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.29
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6