2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 588516
• 分子式: C23H23F3N4O2
• 平均质量: 444.4495296
• 单一同位素质量: 444.17731066
• SMILES: C(c1ccc(CNC(=O)COc2c(cc(c3ncccn3)cc2)CN(C)C)cc1)(F)(F)F
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NCc1ccc(cc1)C(F)(F)F)c1ncccn1)C
• InChI: InChI=1S/C23H23F3N4O2/c1-30(2)14-18-12-17(22-27-10-3-11-28-22)6-9-20(18)32-15-21(31)29-13-16-4-7-19(8-5-16)23(24,25)26/h3-12H,13-15H2,1-2H3,(H,29,31)
• InChIKey: HJTGZCWNFPXRLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-[2-[(dimethylamino)methyl]-4-(2-pyrimidinyl)phenoxy]-N-[4-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.66561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2063277
• LogD (pH = 7.4): 2.9843576
• Log P: 3.7059774
• 摩尔折射率: 126.5291 cm^3
• 极化性: 43.83217 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.7
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7