4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thiomorpholine

• ChemBase编号: 591852
• 分子式: C15H17ClN2OS
• 平均质量: 308.82628
• 单一同位素质量: 308.07501185
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCSCC1
• Canonical SMILES: Clc1cccc(c1)c1nc(c(o1)C)CN1CCSCC1
• InChI: InChI=1S/C15H17ClN2OS/c1-11-14(10-18-5-7-20-8-6-18)17-15(19-11)12-3-2-4-13(16)9-12/h2-4,9H,5-8,10H2,1H3
• InChIKey: DYHSXGYNOIXSNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thiomorpholine
• IUPAC传统名: 4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thiomorpholine
• 别名: 4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thiomorpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6061434
• LogD (pH = 7.4): 2.9784036
• Log P: 3.1275408
• 摩尔折射率: 95.2041 cm^3
• 极化性: 33.275494 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.5
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3