N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-2-hydroxy-5-methylbenzamide

• ChemBase编号: 530834
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1c(ccc(c1)C)O)C1CCCC1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NCC1CC(=O)N(C1)C1CCCC1)O
• InChI: InChI=1S/C18H24N2O3/c1-12-6-7-16(21)15(8-12)18(23)19-10-13-9-17(22)20(11-13)14-4-2-3-5-14/h6-8,13-14,21H,2-5,9-11H2,1H3,(H,19,23)
• InChIKey: ZFLZWBLCYFMLFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-2-hydroxy-5-methylbenzamide
• IUPAC传统名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-2-hydroxy-5-methylbenzamide
• 别名: N-[(1-cyclopentyl-5-oxo-3-pyrrolidinyl)methyl]-2-hydroxy-5-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.548367
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3942287
• LogD (pH = 7.4): 2.3650093
• Log P: 2.394615
• 摩尔折射率: 88.6632 cm^3
• 极化性: 33.70963 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -4.35
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4