3-(benzenesulfonyl)-1-[3-(2-methylphenoxy)azetidin-1-yl]propan-1-one

• ChemBase编号: 624686
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: S(=O)(=O)(CCC(=O)N1CC(C1)Oc1c(C)cccc1)c1ccccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1C)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H21NO4S/c1-15-7-5-6-10-18(15)24-16-13-20(14-16)19(21)11-12-25(22,23)17-8-3-2-4-9-17/h2-10,16H,11-14H2,1H3
• InChIKey: VZMNOXWQVRRCSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzenesulfonyl)-1-[3-(2-methylphenoxy)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-(benzenesulfonyl)-1-[3-(2-methylphenoxy)azetidin-1-yl]propan-1-one
• 别名: 3-(2-methylphenoxy)-1-[3-(phenylsulfonyl)propanoyl]azetidine

理论计算性质

JChem

• Acid pKa: 18.443993
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3668623
• LogD (pH = 7.4): 2.3668623
• Log P: 2.3668623
• 摩尔折射率: 95.6728 cm^3
• 极化性: 38.037918 Å^3
• 极化表面积: 63.68 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.79
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6