3-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 591493
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: N1(Cc2c(nccc2)N)CC(Oc2c(CC)cccc2)C1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)Cc1cccnc1N
• InChI: InChI=1S/C17H21N3O/c1-2-13-6-3-4-8-16(13)21-15-11-20(12-15)10-14-7-5-9-19-17(14)18/h3-9,15H,2,10-12H2,1H3,(H2,18,19)
• InChIKey: RAAHOXVBNOYYLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0334876
• LogD (pH = 7.4): 2.924256
• Log P: 2.9527836
• 摩尔折射率: 85.3533 cm^3
• 极化性: 32.617706 Å^3
• 极化表面积: 51.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.39
• 极化表面积: 51.38 Å^2
• 可自由旋转的化学键: 5