2-(4-fluorophenyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}azetidine

• ChemBase编号: 648267
• 分子式: C16H16FNO2S
• 平均质量: 305.3671432
• 单一同位素质量: 305.08857798
• SMILES: N1(C(=O)c2oc(cc2)CSC)C(CC1)c1ccc(cc1)F
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C16H16FNO2S/c1-21-10-13-6-7-15(20-13)16(19)18-9-8-14(18)11-2-4-12(17)5-3-11/h2-7,14H,8-10H2,1H3
• InChIKey: BJELUCJHDVTUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}azetidine
• IUPAC传统名: 2-(4-fluorophenyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}azetidine
• 别名: 2-(4-fluorophenyl)-1-{5-[(methylthio)methyl]-2-furoyl}azetidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.7819843
• LogD (pH = 7.4): 2.7819843
• Log P: 2.7819843
• 摩尔折射率: 82.2433 cm^3
• 极化性: 30.846725 Å^3
• 极化表面积: 33.45 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: 2
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.89
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 4