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

• ChemBase编号: 592119
• 分子式: C20H19F3N2O5
• 平均质量: 424.3704696
• 单一同位素质量: 424.12460638
• SMILES: C(c1cc(C(=O)NCc2cc(C(=O)OC)cc(NC(=O)COC)c2)ccc1)(F)(F)F
• Canonical SMILES: COCC(=O)Nc1cc(CNC(=O)c2cccc(c2)C(F)(F)F)cc(c1)C(=O)OC
• InChI: InChI=1S/C20H19F3N2O5/c1-29-11-17(26)25-16-7-12(6-14(9-16)19(28)30-2)10-24-18(27)13-4-3-5-15(8-13)20(21,22)23/h3-9H,10-11H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: CNJUKIFXLHAIKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.587706
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7169495
• LogD (pH = 7.4): 2.7169468
• Log P: 2.7169495
• 摩尔折射率: 103.9611 cm^3
• 极化性: 37.66987 Å^3
• 极化表面积: 93.73 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: 3.17
• LOG S: -6.08
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6