4-[(2-hydroxyethyl)sulfanyl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide

• ChemBase编号: 558324
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: N1(C(=O)CCC1)CCNC(=O)c1ccc(SCCO)cc1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)NCCN1CCCC1=O
• InChI: InChI=1S/C15H20N2O3S/c18-10-11-21-13-5-3-12(4-6-13)15(20)16-7-9-17-8-1-2-14(17)19/h3-6,18H,1-2,7-11H2,(H,16,20)
• InChIKey: DQLXWQZWRASTHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.761736
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.19853348
• LogD (pH = 7.4): 0.19853368
• Log P: 0.1985337
• 摩尔折射率: 84.4731 cm^3
• 极化性: 32.05931 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: 0.6
• LOG S: -1.96
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7