N-(1,1-dioxo-1λ6-thiolan-3-yl)-2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]acetamide

• ChemBase编号: 656411
• 分子式: C24H27FN4O5S
• 平均质量: 502.5583832
• 单一同位素质量: 502.1686192
• SMILES: S1(=O)(=O)CC(NC(=O)COc2c(cc(c3ccc(cc3)F)cc2)CN(Cc2nonc2C)C)CC1
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)NC1CCS(=O)(=O)C1)c1ccc(cc1)F
• InChI: InChI=1S/C24H27FN4O5S/c1-16-22(28-34-27-16)13-29(2)12-19-11-18(17-3-6-20(25)7-4-17)5-8-23(19)33-14-24(30)26-21-9-10-35(31,32)15-21/h3-8,11,21H,9-10,12-15H2,1-2H3,(H,26,30)
• InChIKey: AFFPASOHHFJSGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]acetamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]acetamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-2-{[4'-fluoro-3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-4-biphenylyl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 13.358597
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.06709859
• LogD (pH = 7.4): 0.7275686
• Log P: 0.7478594
• 摩尔折射率: 128.8235 cm^3
• 极化性: 50.87271 Å^3
• 极化表面积: 114.63 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: 8
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.39
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 9