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

• ChemBase编号: 639245
• 分子式: C17H21FN2O2S
• 平均质量: 336.4242432
• 单一同位素质量: 336.13077714
• SMILES: n1oc(cc1CNC(=O)CCSCc1ccc(F)cc1)C(C)C
• Canonical SMILES: O=C(NCc1noc(c1)C(C)C)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN2O2S/c1-12(2)16-9-15(20-22-16)10-19-17(21)7-8-23-11-13-3-5-14(18)6-4-13/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,19,21)
• InChIKey: CFQLUHBPPFHSGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.305966
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.272474
• LogD (pH = 7.4): 3.2724745
• Log P: 3.272475
• 摩尔折射率: 90.9997 cm^3
• 极化性: 34.508858 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 8