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

• ChemBase编号: 631569
• 分子式: C15H18FN3O3S
• 平均质量: 339.3851232
• 单一同位素质量: 339.10529067
• SMILES: n1c(noc1COC)CNC(=O)CCSCc1ccc(F)cc1
• Canonical SMILES: COCc1onc(n1)CNC(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C15H18FN3O3S/c1-21-9-15-18-13(19-22-15)8-17-14(20)6-7-23-10-11-2-4-12(16)5-3-11/h2-5H,6-10H2,1H3,(H,17,20)
• InChIKey: MBEWVKYRNQCEIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.105126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9819696
• LogD (pH = 7.4): 1.9819618
• Log P: 1.9819697
• 摩尔折射率: 86.9555 cm^3
• 极化性: 32.649166 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.58
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 9