ethyl 5-({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)carbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 569325
• 分子式: C18H28N2O5
• 平均质量: 352.42532
• 单一同位素质量: 352.19982201
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N(CC1(CO)CCOCC1)C
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N(CC1(CO)CCOCC1)C
• InChI: InChI=1S/C18H28N2O5/c1-5-25-17(23)14-12(2)15(19-13(14)3)16(22)20(4)10-18(11-21)6-8-24-9-7-18/h19,21H,5-11H2,1-4H3
• InChIKey: LEHABTBQKAYFBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)carbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 5-({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)carbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
• 别名: ethyl 5-{[{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}(methyl)amino]carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.099318
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8634065
• LogD (pH = 7.4): 0.8633315
• Log P: 0.8634077
• 摩尔折射率: 95.9972 cm^3
• 极化性: 36.051933 Å^3
• 极化表面积: 91.86 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: 2
• Log P: 0.33
• LOG S: -3.36
• 极化表面积: 91.86 Å^2
• 可自由旋转的化学键: 7