4-hydroxy-2-methyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide

• ChemBase编号: 597564
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: N1(C(=O)CCC1)CCNC(=O)c1c(cc(cc1)O)C
• Canonical SMILES: Oc1ccc(c(c1)C)C(=O)NCCN1CCCC1=O
• InChI: InChI=1S/C14H18N2O3/c1-10-9-11(17)4-5-12(10)14(19)15-6-8-16-7-2-3-13(16)18/h4-5,9,17H,2-3,6-8H2,1H3,(H,15,19)
• InChIKey: KXOODBGKXZNUTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 4-hydroxy-2-methyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
• 别名: 4-hydroxy-2-methyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.599333
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7296165
• LogD (pH = 7.4): 0.7035206
• Log P: 0.7299601
• 摩尔折射率: 72.2408 cm^3
• 极化性: 27.086222 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: 0.65
• LOG S: -1.09
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4