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

• ChemBase编号: 529821
• 分子式: C26H31FN4O3
• 平均质量: 466.5477432
• 单一同位素质量: 466.23801909
• SMILES: c1(nocc1)C(N(C(=O)COc1c(cc(c2ccc(cc2)F)cc1)CN1CCN(CC1)C)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)N(C(c1nocc1)C)C)c1ccc(cc1)F
• InChI: InChI=1S/C26H31FN4O3/c1-19(24-10-15-34-28-24)30(3)26(32)18-33-25-9-6-21(20-4-7-23(27)8-5-20)16-22(25)17-31-13-11-29(2)12-14-31/h4-10,15-16,19H,11-14,17-18H2,1-3H3
• InChIKey: DNSDTCKODXIZLV-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-(1,2-oxazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• 别名: 2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)-N-[1-(3-isoxazolyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.530062
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6550337
• LogD (pH = 7.4): 2.4289165
• Log P: 3.2516656
• 摩尔折射率: 130.1931 cm^3
• 极化性: 50.951546 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: 3.49
• LOG S: -2.31
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 8