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

• ChemBase编号: 513266
• 分子式: C21H22N2OS
• 平均质量: 350.47718
• 单一同位素质量: 350.14528433
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCSCC1
• Canonical SMILES: Cc1oc(nc1CN1CCSCC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H22N2OS/c1-16-20(15-23-11-13-25-14-12-23)22-21(24-16)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3
• InChIKey: ZIQSQEZGDDFNRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}thiomorpholine
• IUPAC传统名: 4-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}thiomorpholine
• 别名: 4-{[2-(4-biphenylyl)-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): 2.6222353
• LogD (pH = 7.4): 4.0131993
• Log P: 4.1707215
• 摩尔折射率: 115.5355 cm^3
• 极化性: 42.452953 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.51
• LOG S: -4.68
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4