N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)oxolane-3-carboxamide

• ChemBase编号: 736367
• 分子式: C15H20FNO2S
• 平均质量: 297.3882032
• 单一同位素质量: 297.11987811
• SMILES: C(=O)(C1COCC1)NCCCSCc1ccc(F)cc1
• Canonical SMILES: O=C(C1COCC1)NCCCSCc1ccc(cc1)F
• InChI: InChI=1S/C15H20FNO2S/c16-14-4-2-12(3-5-14)11-20-9-1-7-17-15(18)13-6-8-19-10-13/h2-5,13H,1,6-11H2,(H,17,18)
• InChIKey: MBKSUPCGFOLWFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)oxolane-3-carboxamide
• IUPAC传统名: N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)oxolane-3-carboxamide
• 别名: N-{3-[(4-fluorobenzyl)thio]propyl}tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.230548
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0973656
• LogD (pH = 7.4): 2.0973659
• Log P: 2.0973659
• 摩尔折射率: 80.0738 cm^3
• 极化性: 30.808823 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.56
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 7