methyl 3-[(cyclobutylformamido)methyl]-5-[3-(trifluoromethyl)benzamido]benzoate

• ChemBase编号: 710349
• 分子式: C22H21F3N2O4
• 平均质量: 434.4083496
• 单一同位素质量: 434.14534182
• SMILES: C(c1cc(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)C2CCC2)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)C1CCC1)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H21F3N2O4/c1-31-21(30)16-8-13(12-26-19(28)14-4-2-5-14)9-18(11-16)27-20(29)15-6-3-7-17(10-15)22(23,24)25/h3,6-11,14H,2,4-5,12H2,1H3,(H,26,28)(H,27,29)
• InChIKey: IRXIINWDQXEFLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.314175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.115436
• LogD (pH = 7.4): 4.115431
• Log P: 4.115436
• 摩尔折射率: 109.5079 cm^3
• 极化性: 40.01773 Å^3
• 极化表面积: 84.5 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: 2
• Log P: 3.79
• LOG S: -6.55
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6