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

• ChemBase编号: 335115
• 分子式: C18H19FN2O2S
• 平均质量: 346.4190632
• 单一同位素质量: 346.11512708
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN(Cc1sccc1)CCO
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(cc1)F)Cc1cccs1
• InChI: InChI=1S/C18H19FN2O2S/c1-13-17(12-21(8-9-22)11-16-3-2-10-24-16)20-18(23-13)14-4-6-15(19)7-5-14/h2-7,10,22H,8-9,11-12H2,1H3
• InChIKey: JUNNSOVTLCQWLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethanol
• 别名: 2-[{[2-(4-fluorophenyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5943315
• LogD (pH = 7.4): 3.0569391
• Log P: 3.252292
• 摩尔折射率: 103.0504 cm^3
• 极化性: 35.769833 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -2.82
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7