4-[3-(3-methoxyphenoxy)azetidin-1-yl]-2,6-dimethylpyridine

• ChemBase编号: 833454
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: N1(c2cc(nc(c2)C)C)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C17H20N2O2/c1-12-7-14(8-13(2)18-12)19-10-17(11-19)21-16-6-4-5-15(9-16)20-3/h4-9,17H,10-11H2,1-3H3
• InChIKey: BWTKUWWGWCCDFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methoxyphenoxy)azetidin-1-yl]-2,6-dimethylpyridine
• IUPAC传统名: 4-[3-(3-methoxyphenoxy)azetidin-1-yl]-2,6-dimethylpyridine
• 别名: 4-[3-(3-methoxyphenoxy)-1-azetidinyl]-2,6-dimethylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5897432
• LogD (pH = 7.4): 0.8954147
• Log P: 2.500978
• 摩尔折射率: 82.2293 cm^3
• 极化性: 31.678082 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.64
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4