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

• ChemBase编号: 665552
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(CC(Oc2c(CC)cccc2)C1)Cc1cnc(N(C)C)cc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H25N3O/c1-4-16-7-5-6-8-18(16)23-17-13-22(14-17)12-15-9-10-19(20-11-15)21(2)3/h5-11,17H,4,12-14H2,1-3H3
• InChIKey: NWGIYXPRWBLBPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9634762
• LogD (pH = 7.4): 3.8556821
• Log P: 3.8897533
• 摩尔折射率: 95.0815 cm^3
• 极化性: 36.30612 Å^3
• 极化表面积: 28.6 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: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.27
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6