3-{1-[2-(2,3-dimethylphenoxy)ethyl]azetidin-3-yl}pyridine

• ChemBase编号: 769505
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: N1(CC(C1)c1cnccc1)CCOc1c(c(ccc1)C)C
• Canonical SMILES: Cc1c(OCCN2CC(C2)c2cccnc2)cccc1C
• InChI: InChI=1S/C18H22N2O/c1-14-5-3-7-18(15(14)2)21-10-9-20-12-17(13-20)16-6-4-8-19-11-16/h3-8,11,17H,9-10,12-13H2,1-2H3
• InChIKey: MPFAEFOQVJQMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2,3-dimethylphenoxy)ethyl]azetidin-3-yl}pyridine
• IUPAC传统名: 3-{1-[2-(2,3-dimethylphenoxy)ethyl]azetidin-3-yl}pyridine
• 别名: 3-{1-[2-(2,3-dimethylphenoxy)ethyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9654645
• LogD (pH = 7.4): 2.6774976
• Log P: 3.1449518
• 摩尔折射率: 85.8736 cm^3
• 极化性: 33.17945 Å^3
• 极化表面积: 25.36 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: 0
• Log P: 3.05
• LOG S: -1.56
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5