4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)morpholine

• ChemBase编号: 761233
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCOCC1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCOCC1
• InChI: InChI=1S/C16H20N2O2S/c1-12-15(11-18-7-9-19-10-8-18)17-16(20-12)13-3-5-14(21-2)6-4-13/h3-6H,7-11H2,1-2H3
• InChIKey: UEBVRDVDVIONQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.086824
• LogD (pH = 7.4): 2.5609462
• Log P: 2.5720541
• 摩尔折射率: 96.8726 cm^3
• 极化性: 33.926632 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.65
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4