3-(2-ethylphenoxy)-1-[2-(methylsulfanyl)benzoyl]azetidine

• ChemBase编号: 715576
• 分子式: C19H21NO2S
• 平均质量: 327.44054
• 单一同位素质量: 327.12929992
• SMILES: N1(C(=O)c2c(SC)cccc2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C19H21NO2S/c1-3-14-8-4-6-10-17(14)22-15-12-20(13-15)19(21)16-9-5-7-11-18(16)23-2/h4-11,15H,3,12-13H2,1-2H3
• InChIKey: ZNVANEKUGCXLBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylphenoxy)-1-[2-(methylsulfanyl)benzoyl]azetidine
• IUPAC传统名: 3-(2-ethylphenoxy)-1-[2-(methylsulfanyl)benzoyl]azetidine
• 别名: 3-(2-ethylphenoxy)-1-[2-(methylthio)benzoyl]azetidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.389737
• LogD (pH = 7.4): 4.389737
• Log P: 4.389737
• 摩尔折射率: 95.5843 cm^3
• 极化性: 36.72441 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: 2
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.49
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5