3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-4-methylpyridine

• ChemBase编号: 762349
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: N1(C(=O)c2c(ccnc2)C)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1cnccc1C
• InChI: InChI=1S/C18H20N2O2/c1-3-14-5-4-6-15(9-14)22-16-11-20(12-16)18(21)17-10-19-8-7-13(17)2/h4-10,16H,3,11-12H2,1-2H3
• InChIKey: LJEQCJWZABJCFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-4-methylpyridine
• IUPAC传统名: 3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-4-methylpyridine
• 别名: 3-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-4-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0109167
• LogD (pH = 7.4): 3.0566456
• Log P: 3.057269
• 摩尔折射率: 85.7097 cm^3
• 极化性: 32.69774 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: 2.01
• LOG S: -3.08
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4