1-cyclobutanecarbonyl-3-(3-ethylphenoxy)azetidine

• ChemBase编号: 401439
• 分子式: C16H21NO2
• 平均质量: 259.34344
• 单一同位素质量: 259.15722892
• SMILES: N1(C(=O)C2CCC2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)C1CCC1
• InChI: InChI=1S/C16H21NO2/c1-2-12-5-3-8-14(9-12)19-15-10-17(11-15)16(18)13-6-4-7-13/h3,5,8-9,13,15H,2,4,6-7,10-11H2,1H3
• InChIKey: GZXDZXKPTMRGDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-3-(3-ethylphenoxy)azetidine
• IUPAC传统名: 1-cyclobutanecarbonyl-3-(3-ethylphenoxy)azetidine
• 别名: 1-(cyclobutylcarbonyl)-3-(3-ethylphenoxy)azetidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1317103
• LogD (pH = 7.4): 3.1317105
• Log P: 3.1317105
• 摩尔折射率: 74.1551 cm^3
• 极化性: 29.091818 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.6
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4