2-({[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol

• ChemBase编号: 825952
• 分子式: C19H21FN2O3S
• 平均质量: 376.4450432
• 单一同位素质量: 376.12569176
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(Cc1sccc1)CCO
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(c(c1)OC)F)Cc1cccs1
• InChI: InChI=1S/C19H21FN2O3S/c1-13-17(12-22(7-8-23)11-15-4-3-9-26-15)21-19(25-13)14-5-6-16(20)18(10-14)24-2/h3-6,9-10,23H,7-8,11-12H2,1-2H3
• InChIKey: OHOZMEUOXUVTPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethanol
• 别名: 2-[{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-thienylmethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.591819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4390424
• LogD (pH = 7.4): 2.900161
• Log P: 3.0946205
• 摩尔折射率: 109.5136 cm^3
• 极化性: 38.308777 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -2.74
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7