2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase编号: 518160
• 分子式: C15H15FN2O3S2
• 平均质量: 354.4196032
• 单一同位素质量: 354.05081257
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C15H15FN2O3S2/c16-12-5-3-11(4-6-12)13-7-8-18(13)14(19)10-17-23(20,21)15-2-1-9-22-15/h1-6,9,13,17H,7-8,10H2
• InChIKey: UXZJRRJXOWDFGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC传统名: 2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• 别名: N-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.771161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6829543
• LogD (pH = 7.4): 1.6671679
• Log P: 1.6831603
• 摩尔折射率: 84.4741 cm^3
• 极化性: 33.358982 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.37
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4