N-(3,4-difluorophenyl)-2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]acetamide

• ChemBase编号: 405463
• 分子式: C27H25F2N3O2S
• 平均质量: 493.5681064
• 单一同位素质量: 493.1635545
• SMILES: c1(CN(C(c2nccs2)C)C)cc(ccc1OCC(=O)Nc1cc(c(cc1)F)F)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)F)COc1ccc(cc1CN(C(c1nccs1)C)C)c1ccccc1
• InChI: InChI=1S/C27H25F2N3O2S/c1-18(27-30-12-13-35-27)32(2)16-21-14-20(19-6-4-3-5-7-19)8-11-25(21)34-17-26(33)31-22-9-10-23(28)24(29)15-22/h3-15,18H,16-17H2,1-2H3,(H,31,33)
• InChIKey: LHFYTGXJXWVAHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.467132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5616107
• LogD (pH = 7.4): 5.5723753
• Log P: 5.6270823
• 摩尔折射率: 134.6367 cm^3
• 极化性: 51.977943 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.98
• LOG S: -5.54
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9