3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}propanamide

• ChemBase编号: 327575
• 分子式: C25H27F3N4O3
• 平均质量: 488.5020896
• 单一同位素质量: 488.2035254
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)NCc2nc3c(n2C)ccc(c3)C(F)(F)F)CCC(=O)N1
• InChI: InChI=1S/C25H27F3N4O3/c1-32-20-8-5-17(25(26,27)28)13-19(20)30-21(32)15-29-22(33)9-11-24(12-10-23(34)31-24)14-16-3-6-18(35-2)7-4-16/h3-8,13H,9-12,14-15H2,1-2H3,(H,29,33)(H,31,34)
• InChIKey: YSQYSUQPZHOLLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}propanamide
• IUPAC传统名: 3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}propanamide
• 别名: 3-[2-(4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.199667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8045847
• LogD (pH = 7.4): 2.8643734
• Log P: 2.8652024
• 摩尔折射率: 123.6269 cm^3
• 极化性: 47.78765 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 2.91
• LOG S: -4.56
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7