3-acetamido-N-(2-methoxyphenyl)-5-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]benzamide

• ChemBase编号: 354381
• 分子式: C25H24F3N3O3
• 平均质量: 471.4715696
• 单一同位素质量: 471.1769763
• SMILES: C(c1cc(CNCc2cc(C(=O)Nc3c(OC)cccc3)cc(NC(=O)C)c2)ccc1)(F)(F)F
• Canonical SMILES: COc1ccccc1NC(=O)c1cc(CNCc2cccc(c2)C(F)(F)F)cc(c1)NC(=O)C
• InChI: InChI=1S/C25H24F3N3O3/c1-16(32)30-21-12-18(15-29-14-17-6-5-7-20(11-17)25(26,27)28)10-19(13-21)24(33)31-22-8-3-4-9-23(22)34-2/h3-13,29H,14-15H2,1-2H3,(H,30,32)(H,31,33)
• InChIKey: NIFHQHTVGDQMEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-(2-methoxyphenyl)-5-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]benzamide
• IUPAC传统名: 3-acetamido-N-(2-methoxyphenyl)-5-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]benzamide
• 别名: 3-(acetylamino)-N-(2-methoxyphenyl)-5-({[3-(trifluoromethyl)benzyl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.090339
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9026817
• LogD (pH = 7.4): 3.6336932
• Log P: 4.30584
• 摩尔折射率: 126.752 cm^3
• 极化性: 46.125908 Å^3
• 极化表面积: 79.46 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: 4
• 质子供体: 3
• Log P: 2.85
• LOG S: -6.29
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7