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

• ChemBase编号: 463240
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(OCC1)CCO
• Canonical SMILES: OCCC1OCCN(C1)Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C18H24N2O3S/c1-13-17(12-20-8-10-22-15(11-20)7-9-21)19-18(23-13)14-3-5-16(24-2)6-4-14/h3-6,15,21H,7-12H2,1-2H3
• InChIKey: FIZOVZVWQDXDOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8879385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4461789
• LogD (pH = 7.4): 1.9877154
• Log P: 2.001679
• 摩尔折射率: 107.7005 cm^3
• 极化性: 38.228497 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.54
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6