methyl 3-(cyclobutylmethoxy)-5-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carbonyl]benzoate

• ChemBase编号: 476695
• 分子式: C19H23NO5
• 平均质量: 345.38962
• 单一同位素质量: 345.15762284
• SMILES: C(=O)(N1C(C=CC1)CO)c1cc(C(=O)OC)cc(c1)OCC1CCC1
• Canonical SMILES: OCC1C=CCN1C(=O)c1cc(OCC2CCC2)cc(c1)C(=O)OC
• InChI: InChI=1S/C19H23NO5/c1-24-19(23)15-8-14(18(22)20-7-3-6-16(20)11-21)9-17(10-15)25-12-13-4-2-5-13/h3,6,8-10,13,16,21H,2,4-5,7,11-12H2,1H3
• InChIKey: WOZJISUWADUXBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carbonyl]benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-[2-(hydroxymethyl)-2,5-dihydropyrrole-1-carbonyl]benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-{[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 15.052186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0675457
• LogD (pH = 7.4): 2.0675457
• Log P: 2.0675457
• 摩尔折射率: 94.2734 cm^3
• 极化性: 35.627792 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.4
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7