3-{[(4-fluorophenyl)methyl]sulfanyl}-N-(3-hydroxy-2,2-dimethylpropyl)propanamide

• ChemBase编号: 824360
• 分子式: C15H22FNO2S
• 平均质量: 299.4040832
• 单一同位素质量: 299.13552817
• SMILES: C(=O)(NCC(CO)(C)C)CCSCc1ccc(F)cc1
• Canonical SMILES: OCC(CNC(=O)CCSCc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C15H22FNO2S/c1-15(2,11-18)10-17-14(19)7-8-20-9-12-3-5-13(16)6-4-12/h3-6,18H,7-11H2,1-2H3,(H,17,19)
• InChIKey: IVIZFEJNRXFBOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
• 别名: 3-[(4-fluorobenzyl)thio]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.816936
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3564608
• LogD (pH = 7.4): 2.356461
• Log P: 2.356461
• 摩尔折射率: 81.239 cm^3
• 极化性: 31.45811 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.76
• LOG S: -3.74
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8