3-[3-(2-ethylphenoxy)azetidin-1-yl]-6-methylpyridazine

• ChemBase编号: 761638
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: N1(c2nnc(cc2)C)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)c1ccc(nn1)C
• InChI: InChI=1S/C16H19N3O/c1-3-13-6-4-5-7-15(13)20-14-10-19(11-14)16-9-8-12(2)17-18-16/h4-9,14H,3,10-11H2,1-2H3
• InChIKey: OEFTXXZVCLORIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-ethylphenoxy)azetidin-1-yl]-6-methylpyridazine
• IUPAC传统名: 3-[3-(2-ethylphenoxy)azetidin-1-yl]-6-methylpyridazine
• 别名: 3-[3-(2-ethylphenoxy)-1-azetidinyl]-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0694227
• LogD (pH = 7.4): 3.0995586
• Log P: 3.0999568
• 摩尔折射率: 80.9936 cm^3
• 极化性: 30.119799 Å^3
• 极化表面积: 38.25 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: 2.46
• LOG S: -3.27
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4