N-[(4-acetamidophenyl)methyl]-2-({[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}amino)acetamide

• ChemBase编号: 781381
• 分子式: C18H20F3N3O3
• 平均质量: 383.3649096
• 单一同位素质量: 383.14567618
• SMILES: c1(c(cc(o1)C)CNCC(=O)NCc1ccc(NC(=O)C)cc1)C(F)(F)F
• Canonical SMILES: O=C(NCc1ccc(cc1)NC(=O)C)CNCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C18H20F3N3O3/c1-11-7-14(17(27-11)18(19,20)21)9-22-10-16(26)23-8-13-3-5-15(6-4-13)24-12(2)25/h3-7,22H,8-10H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: CGSMKCIETRPFEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-acetamidophenyl)methyl]-2-({[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}amino)acetamide
• IUPAC传统名: N-[(4-acetamidophenyl)methyl]-2-({[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}amino)acetamide
• 别名: N-[4-(acetylamino)benzyl]-2-({[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 13.366868
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.40106103
• LogD (pH = 7.4): 1.2030071
• Log P: 1.5261513
• 摩尔折射率: 95.0994 cm^3
• 极化性: 34.700172 Å^3
• 极化表面积: 83.37 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: 4
• 质子供体: 3
• Log P: 2.08
• LOG S: -3.77
• 极化表面积: 83.37 Å^2
• 可自由旋转的化学键: 7