2-{2-[(2-phenylazetidin-1-yl)methyl]phenoxy}ethan-1-ol

• ChemBase编号: 544332
• 分子式: C18H21NO2
• 平均质量: 283.36484
• 单一同位素质量: 283.15722892
• SMILES: N1(C(CC1)c1ccccc1)Cc1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1CN1CCC1c1ccccc1
• InChI: InChI=1S/C18H21NO2/c20-12-13-21-18-9-5-4-8-16(18)14-19-11-10-17(19)15-6-2-1-3-7-15/h1-9,17,20H,10-14H2
• InChIKey: WXSNHSGEVIHIGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2-phenylazetidin-1-yl)methyl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{2-[(2-phenylazetidin-1-yl)methyl]phenoxy}ethanol
• 别名: 2-{2-[(2-phenylazetidin-1-yl)methyl]phenoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3899703
• LogD (pH = 7.4): 2.1362035
• Log P: 2.7395444
• 摩尔折射率: 84.5354 cm^3
• 极化性: 33.078426 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -1.86
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6