4-(3-hydroxy-3-methylbutyl)-N-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]benzamide

• ChemBase编号: 775534
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C1(=O)N(CC(C1)NC(=O)c1ccc(cc1)CCC(O)(C)C)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)NC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H28N2O4/c1-19(2,24)9-8-14-4-6-15(7-5-14)18(23)20-16-12-17(22)21(13-16)10-11-25-3/h4-7,16,24H,8-13H2,1-3H3,(H,20,23)
• InChIKey: TUNRQJLAHGPOFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.019775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.90726596
• LogD (pH = 7.4): 0.90726614
• Log P: 0.90726614
• 摩尔折射率: 96.4063 cm^3
• 极化性: 36.993294 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.12
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8