methyl 3-[(2-ethylbutanamido)methyl]-5-[3-(trifluoromethyl)benzamido]benzoate

• ChemBase编号: 346970
• 分子式: C23H25F3N2O4
• 平均质量: 450.4508096
• 单一同位素质量: 450.17664195
• SMILES: C(c1cc(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)C(CC)CC)ccc1)(F)(F)F
• Canonical SMILES: CCC(C(=O)NCc1cc(NC(=O)c2cccc(c2)C(F)(F)F)cc(c1)C(=O)OC)CC
• InChI: InChI=1S/C23H25F3N2O4/c1-4-15(5-2)20(29)27-13-14-9-17(22(31)32-3)12-19(10-14)28-21(30)16-7-6-8-18(11-16)23(24,25)26/h6-12,15H,4-5,13H2,1-3H3,(H,27,29)(H,28,30)
• InChIKey: LNGVVVAHUQWLES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-ethylbutanamido)methyl]-5-[3-(trifluoromethyl)benzamido]benzoate
• IUPAC传统名: methyl 3-[(2-ethylbutanamido)methyl]-5-[3-(trifluoromethyl)benzamido]benzoate
• 别名: methyl 3-{[(2-ethylbutanoyl)amino]methyl}-5-{[3-(trifluoromethyl)benzoyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.314621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.0237303
• LogD (pH = 7.4): 5.0237255
• Log P: 5.0237308
• 摩尔折射率: 115.9111 cm^3
• 极化性: 42.54253 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.78
• LOG S: -6.97
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6