methyl 3-(cyclobutylmethoxy)-5-[(2-hydroxy-2-methylpropyl)carbamoyl]benzoate

• ChemBase编号: 400053
• 分子式: C18H25NO5
• 平均质量: 335.3948
• 单一同位素质量: 335.17327291
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)NCC(O)(C)C
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)NCC(O)(C)C
• InChI: InChI=1S/C18H25NO5/c1-18(2,22)11-19-16(20)13-7-14(17(21)23-3)9-15(8-13)24-10-12-5-4-6-12/h7-9,12,22H,4-6,10-11H2,1-3H3,(H,19,20)
• InChIKey: POAJZUCGZHJGRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-[(2-hydroxy-2-methylpropyl)carbamoyl]benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-[(2-hydroxy-2-methylpropyl)carbamoyl]benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-{[(2-hydroxy-2-methylpropyl)amino]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 13.807494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1255634
• LogD (pH = 7.4): 2.1255634
• Log P: 2.1255634
• 摩尔折射率: 90.4139 cm^3
• 极化性: 34.75874 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: 2.39
• LOG S: -3.69
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8