4-(3-hydroxy-3-methylbutyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)benzamide

• ChemBase编号: 559626
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C1(=O)N(CC(C1)NC(=O)c1ccc(cc1)CCC(O)(C)C)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H28N2O3/c1-4-11-21-13-16(12-17(21)22)20-18(23)15-7-5-14(6-8-15)9-10-19(2,3)24/h5-8,16,24H,4,9-13H2,1-3H3,(H,20,23)
• InChIKey: NIBMGGXNNRAGDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-(5-oxo-1-propyl-3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.019775
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8335718
• LogD (pH = 7.4): 1.833572
• Log P: 1.833572
• 摩尔折射率: 94.6354 cm^3
• 极化性: 36.28376 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.9
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7