1-(3-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 517896
• 分子式: C19H21NO2
• 平均质量: 295.37554
• 单一同位素质量: 295.15722892
• SMILES: N1(CC(Oc2c(C)cccc2)C1)Cc1cc(C(=O)C)ccc1
• Canonical SMILES: Cc1ccccc1OC1CN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C19H21NO2/c1-14-6-3-4-9-19(14)22-18-12-20(13-18)11-16-7-5-8-17(10-16)15(2)21/h3-10,18H,11-13H2,1-2H3
• InChIKey: KWHLFIZWLCNLQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[3-(2-methylphenoxy)-1-azetidinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060516
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.084308
• LogD (pH = 7.4): 3.508724
• Log P: 3.5180032
• 摩尔折射率: 88.2981 cm^3
• 极化性: 34.277634 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -2.92
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5