2-{[(2-chlorophenyl)methyl]sulfanyl}-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}acetamide

• ChemBase编号: 851892
• 分子式: C16H19ClN2O2S
• 平均质量: 338.85226
• 单一同位素质量: 338.08557654
• SMILES: n1oc(cc1CNC(=O)CSCc1c(Cl)cccc1)C(C)C
• Canonical SMILES: O=C(NCc1noc(c1)C(C)C)CSCc1ccccc1Cl
• InChI: InChI=1S/C16H19ClN2O2S/c1-11(2)15-7-13(19-21-15)8-18-16(20)10-22-9-12-5-3-4-6-14(12)17/h3-7,11H,8-10H2,1-2H3,(H,18,20)
• InChIKey: IRQFJJPZHJQAIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.788875
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2892482
• LogD (pH = 7.4): 3.2892475
• Log P: 3.2892492
• 摩尔折射率: 90.9871 cm^3
• 极化性: 34.87462 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.49
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 7