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

• ChemBase编号: 845069
• 分子式: C25H29FN4O3
• 平均质量: 452.5211632
• 单一同位素质量: 452.22236903
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)N(Cc1nocc1)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)N(Cc1nocc1)C)c1ccc(cc1)F
• InChI: InChI=1S/C25H29FN4O3/c1-28-10-12-30(13-11-28)16-21-15-20(19-3-6-22(26)7-4-19)5-8-24(21)32-18-25(31)29(2)17-23-9-14-33-27-23/h3-9,14-15H,10-13,16-18H2,1-2H3
• InChIKey: IWPPCXPNEDKEPL-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-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)-N-(3-isoxazolylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.558538
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.086269416
• LogD (pH = 7.4): 1.8601522
• Log P: 2.6829014
• 摩尔折射率: 125.6992 cm^3
• 极化性: 49.110935 Å^3
• 极化表面积: 62.05 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: 6
• 质子供体: 0
• Log P: 3.31
• LOG S: -1.88
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 8