methyl 3-(furan-2-amido)-5-({[2-(trifluoromethyl)phenyl]formamido}methyl)benzoate

• ChemBase编号: 747620
• 分子式: C22H17F3N2O5
• 平均质量: 446.3759896
• 单一同位素质量: 446.10895631
• SMILES: C(c1c(C(=O)NCc2cc(C(=O)OC)cc(NC(=O)c3occc3)c2)cccc1)(F)(F)F
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccccc2C(F)(F)F)cc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C22H17F3N2O5/c1-31-21(30)14-9-13(10-15(11-14)27-20(29)18-7-4-8-32-18)12-26-19(28)16-5-2-3-6-17(16)22(23,24)25/h2-11H,12H2,1H3,(H,26,28)(H,27,29)
• InChIKey: DVCJWWUNXZHIOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-5-({[2-(trifluoromethyl)phenyl]formamido}methyl)benzoate
• IUPAC传统名: methyl 3-(furan-2-amido)-5-({[2-(trifluoromethyl)phenyl]formamido}methyl)benzoate
• 别名: methyl 3-(2-furoylamino)-5-({[2-(trifluoromethyl)benzoyl]amino}methyl)benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8054874
• LogD (pH = 7.4): 3.8051224
• Log P: 3.8054922
• 摩尔折射率: 110.5691 cm^3
• 极化性: 39.721973 Å^3
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 10.44734

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -6.56
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 6