2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-6-methylpyridine

• ChemBase编号: 739098
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C18H20N2O2/c1-3-14-7-5-8-15(10-14)22-16-11-20(12-16)18(21)17-9-4-6-13(2)19-17/h4-10,16H,3,11-12H2,1-2H3
• InChIKey: FGZPKJXDWWXVCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-6-methylpyridine
• IUPAC传统名: 2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-6-methylpyridine
• 别名: 2-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-6-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.060982
• LogD (pH = 7.4): 3.061067
• Log P: 3.061068
• 摩尔折射率: 84.888 cm^3
• 极化性: 32.703873 Å^3
• 极化表面积: 42.43 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: 2.29
• LOG S: -3.32
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4