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

• ChemBase编号: 864738
• 分子式: C19H21FN2O2S
• 平均质量: 360.4456432
• 单一同位素质量: 360.13077714
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(C(c1sccc1)C)C
• Canonical SMILES: COc1cc(ccc1F)c1nc(c(o1)C)CN(C(c1cccs1)C)C
• InChI: InChI=1S/C19H21FN2O2S/c1-12(18-6-5-9-25-18)22(3)11-16-13(2)24-19(21-16)14-7-8-15(20)17(10-14)23-4/h5-10,12H,11H2,1-4H3
• InChIKey: SLFHNCMGCKCDCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: {[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine
• 别名: N-{[2-(4-fluoro-3-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): 2.146141
• LogD (pH = 7.4): 3.8089054
• Log P: 4.2012978
• 摩尔折射率: 107.6401 cm^3
• 极化性: 37.66268 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: 3.97
• LOG S: -3.96
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5