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

• ChemBase编号: 365477
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(NCC1NC(=O)CC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCC1CCC(=O)N1
• InChI: InChI=1S/C17H24N2O3/c1-17(2,22)10-9-12-3-5-13(6-4-12)16(21)18-11-14-7-8-15(20)19-14/h3-6,14,22H,7-11H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: ISTRXDKCFXWUKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.050088
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0192266
• LogD (pH = 7.4): 1.0192267
• Log P: 1.0192268
• 摩尔折射率: 85.2211 cm^3
• 极化性: 32.607162 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.56
• LOG S: -2.25
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6