3-(2-ethylphenoxy)-1-(4-methanesulfonylbenzoyl)azetidine

• ChemBase编号: 846232
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)C)cc2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H21NO4S/c1-3-14-6-4-5-7-18(14)24-16-12-20(13-16)19(21)15-8-10-17(11-9-15)25(2,22)23/h4-11,16H,3,12-13H2,1-2H3
• InChIKey: NGYXVNNPRHSCOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylphenoxy)-1-(4-methanesulfonylbenzoyl)azetidine
• IUPAC传统名: 3-(2-ethylphenoxy)-1-(4-methanesulfonylbenzoyl)azetidine
• 别名: 3-(2-ethylphenoxy)-1-[4-(methylsulfonyl)benzoyl]azetidine

理论计算性质

JChem

• Acid pKa: 19.669611
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6018286
• LogD (pH = 7.4): 2.6018286
• Log P: 2.6018286
• 摩尔折射率: 96.829 cm^3
• 极化性: 37.821476 Å^3
• 极化表面积: 63.68 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: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.06
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5