N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 637331
• 分子式: C16H22FNOS
• 平均质量: 295.4153832
• 单一同位素质量: 295.14061355
• SMILES: C1(C(C1)C(=O)NCCCSCc1ccc(F)cc1)(C)C
• Canonical SMILES: O=C(C1CC1(C)C)NCCCSCc1ccc(cc1)F
• InChI: InChI=1S/C16H22FNOS/c1-16(2)10-14(16)15(19)18-8-3-9-20-11-12-4-6-13(17)7-5-12/h4-7,14H,3,8-11H2,1-2H3,(H,18,19)
• InChIKey: GUYBDWDBDWINRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-{3-[(4-fluorobenzyl)thio]propyl}-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.429744
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.3318834
• LogD (pH = 7.4): 3.3318837
• Log P: 3.3318837
• 摩尔折射率: 82.501 cm^3
• 极化性: 31.935247 Å^3
• 极化表面积: 29.1 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: 1
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.93
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 7