methyl 3-(cyclobutylmethoxy)-5-{[(4-hydroxyphenyl)methyl]carbamoyl}benzoate

• ChemBase编号: 577414
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)NCc1ccc(cc1)O
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)NCc1ccc(cc1)O
• InChI: InChI=1S/C21H23NO5/c1-26-21(25)17-9-16(10-19(11-17)27-13-15-3-2-4-15)20(24)22-12-14-5-7-18(23)8-6-14/h5-11,15,23H,2-4,12-13H2,1H3,(H,22,24)
• InChIKey: HGKKYAPZCQDHNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-{[(4-hydroxyphenyl)methyl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-{[(4-hydroxyphenyl)methyl]carbamoyl}benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-{[(4-hydroxybenzyl)amino]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 9.489053
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5393772
• LogD (pH = 7.4): 3.5359187
• Log P: 3.5394216
• 摩尔折射率: 101.6581 cm^3
• 极化性: 38.78731 Å^3
• 极化表面积: 84.86 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: 3.53
• LOG S: -4.33
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8