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

• ChemBase编号: 505865
• 分子式: C20H19F3N2O5
• 平均质量: 424.3704696
• 单一同位素质量: 424.12460638
• SMILES: C(c1cc(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)COC)ccc1)(F)(F)F
• Canonical SMILES: COCC(=O)NCc1cc(NC(=O)c2cccc(c2)C(F)(F)F)cc(c1)C(=O)OC
• InChI: InChI=1S/C20H19F3N2O5/c1-29-11-17(26)24-10-12-6-14(19(28)30-2)9-16(7-12)25-18(27)13-4-3-5-15(8-13)20(21,22)23/h3-9H,10-11H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: DQPSNALNOOKNND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.29019
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7169495
• LogD (pH = 7.4): 2.7169442
• Log P: 2.7169495
• 摩尔折射率: 103.9611 cm^3
• 极化性: 37.84634 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: 2.77
• LOG S: -5.08
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6