2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 562803
• 分子式: C25H30FN5O3
• 平均质量: 467.5358032
• 单一同位素质量: 467.23326807
• SMILES: c1(nonc1C)CN(C(=O)COc1c(cc(c2ccc(cc2)F)cc1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)N(Cc1nonc1C)C)c1ccc(cc1)F
• InChI: InChI=1S/C25H30FN5O3/c1-18-23(28-34-27-18)16-30(3)25(32)17-33-24-9-6-20(19-4-7-22(26)8-5-19)14-21(24)15-31-12-10-29(2)11-13-31/h4-9,14H,10-13,15-17H2,1-3H3
• InChIKey: XCVJVAXGILVYJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.55789
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5580604
• LogD (pH = 7.4): 1.2158222
• Log P: 2.0385714
• 摩尔折射率: 129.2193 cm^3
• 极化性: 50.011005 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.57
• LOG S: -1.69
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 8