N-(2-fluorophenyl)-2-[2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]acetamide

• ChemBase编号: 443393
• 分子式: C28H27FN2O2S
• 平均质量: 474.5895832
• 单一同位素质量: 474.17772733
• SMILES: c1(CN(C(c2sccc2)C)C)cc(ccc1OCC(=O)Nc1c(F)cccc1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1F)COc1ccc(cc1CN(C(c1cccs1)C)C)c1ccccc1
• InChI: InChI=1S/C28H27FN2O2S/c1-20(27-13-8-16-34-27)31(2)18-23-17-22(21-9-4-3-5-10-21)14-15-26(23)33-19-28(32)30-25-12-7-6-11-24(25)29/h3-17,20H,18-19H2,1-2H3,(H,30,32)
• InChIKey: NAPWFYGEICKPOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-2-[2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]acetamide
• IUPAC传统名: N-(2-fluorophenyl)-2-[2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]acetamide
• 别名: N-(2-fluorophenyl)-2-{[3-({methyl[1-(2-thienyl)ethyl]amino}methyl)-4-biphenylyl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 11.21285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8581374
• LogD (pH = 7.4): 5.6321034
• Log P: 6.5131135
• 摩尔折射率: 136.6997 cm^3
• 极化性: 53.210064 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.53
• LOG S: -6.47
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9