5-chloro-2-hydroxy-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 374642
• 分子式: C15H19ClN2O4
• 平均质量: 326.77536
• 单一同位素质量: 326.10333478
• SMILES: c1(C(=O)NCC2CN(C(=O)C2)CCOC)c(ccc(c1)Cl)O
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)c1cc(Cl)ccc1O
• InChI: InChI=1S/C15H19ClN2O4/c1-22-5-4-18-9-10(6-14(18)20)8-17-15(21)12-7-11(16)2-3-13(12)19/h2-3,7,10,19H,4-6,8-9H2,1H3,(H,17,21)
• InChIKey: OPEWQERFGDWCJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-hydroxy-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 5-chloro-2-hydroxy-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}benzamide
• 别名: 5-chloro-2-hydroxy-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 7.6650443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0806229
• LogD (pH = 7.4): 0.896889
• Log P: 1.0835608
• 摩尔折射率: 83.0571 cm^3
• 极化性: 31.640652 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.55
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6