methyl 3-(2-methoxyacetamido)-5-[(naphthalen-2-ylformamido)methyl]benzoate

• ChemBase编号: 500039
• 分子式: C23H22N2O5
• 平均质量: 406.43118
• 单一同位素质量: 406.15287181
• SMILES: C(=O)(c1cc2c(cc1)cccc2)NCc1cc(C(=O)OC)cc(NC(=O)COC)c1
• Canonical SMILES: COCC(=O)Nc1cc(CNC(=O)c2ccc3c(c2)cccc3)cc(c1)C(=O)OC
• InChI: InChI=1S/C23H22N2O5/c1-29-14-21(26)25-20-10-15(9-19(12-20)23(28)30-2)13-24-22(27)18-8-7-16-5-3-4-6-17(16)11-18/h3-12H,13-14H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: WXLZCJZIQKIIMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-5-[(naphthalen-2-ylformamido)methyl]benzoate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-5-[(naphthalen-2-ylformamido)methyl]benzoate
• 别名: methyl 3-[(methoxyacetyl)amino]-5-[(2-naphthoylamino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 12.591025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8285778
• LogD (pH = 7.4): 2.8285751
• Log P: 2.8285778
• 摩尔折射率: 114.4376 cm^3
• 极化性: 43.923946 Å^3
• 极化表面积: 93.73 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: 5
• 质子供体: 2
• Log P: 3.11
• LOG S: -5.8
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6