3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[(3-propyl-1,2-oxazol-5-yl)methyl]propanamide

• ChemBase编号: 673279
• 分子式: C17H21FN2O2S
• 平均质量: 336.4242432
• 单一同位素质量: 336.13077714
• SMILES: n1oc(cc1CCC)CNC(=O)CCSCc1ccc(F)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN2O2S/c1-2-3-15-10-16(22-20-15)11-19-17(21)8-9-23-12-13-4-6-14(18)7-5-13/h4-7,10H,2-3,8-9,11-12H2,1H3,(H,19,21)
• InChIKey: MSIWPFHYMRBZEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[(3-propyl-1,2-oxazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[(3-propyl-1,2-oxazol-5-yl)methyl]propanamide
• 别名: 3-[(4-fluorobenzyl)thio]-N-[(3-propylisoxazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.989571
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3004193
• LogD (pH = 7.4): 3.3004215
• Log P: 3.3004224
• 摩尔折射率: 91.0735 cm^3
• 极化性: 34.507076 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.41
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 9