{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine

• ChemBase编号: 426901
• 分子式: C19H21FN2O2S
• 平均质量: 360.4456432
• 单一同位素质量: 360.13077714
• SMILES: c1(nc(c(o1)C)CN(C(c1sccc1)C)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN(C(c1cccs1)C)C
• InChI: InChI=1S/C19H21FN2O2S/c1-12(18-6-5-9-25-18)22(3)11-17-13(2)24-19(21-17)15-8-7-14(23-4)10-16(15)20/h5-10,12H,11H2,1-4H3
• InChIKey: GECRNWYTKXBPHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: {[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine
• 别名: N-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1-(2-thienyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1622963
• LogD (pH = 7.4): 3.8188686
• Log P: 4.2012978
• 摩尔折射率: 107.6401 cm^3
• 极化性: 37.667145 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.17
• LOG S: -3.64
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5