N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 700069
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1(C(=O)NC(Cc2ccc(F)cc2)(C)C)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)NC(Cc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C21H28FN3O2/c1-21(2,14-16-4-6-17(22)7-5-16)23-20(26)19-9-8-18(27-19)15-25-12-10-24(3)11-13-25/h4-9H,10-15H2,1-3H3,(H,23,26)
• InChIKey: JTNMRCVOUTYDER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• 别名: N-[2-(4-fluorophenyl)-1,1-dimethylethyl]-5-[(4-methylpiperazin-1-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.147411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4745324
• LogD (pH = 7.4): 2.1838448
• Log P: 2.6693141
• 摩尔折射率: 105.5353 cm^3
• 极化性: 40.020718 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.27
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6