2-[(2,5-dioxopyrrolidin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)benzamide

• ChemBase编号: 595199
• 分子式: C16H14N2O4S
• 平均质量: 330.35836
• 单一同位素质量: 330.06742794
• SMILES: N1C(=O)C(CC1=O)Sc1c(C(=O)NCc2occc2)cccc1
• Canonical SMILES: O=C1NC(=O)C(C1)Sc1ccccc1C(=O)NCc1ccco1
• InChI: InChI=1S/C16H14N2O4S/c19-14-8-13(16(21)18-14)23-12-6-2-1-5-11(12)15(20)17-9-10-4-3-7-22-10/h1-7,13H,8-9H2,(H,17,20)(H,18,19,21)
• InChIKey: IFFYHWMTEUCYJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,5-dioxopyrrolidin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)benzamide
• IUPAC传统名: 2-[(2,5-dioxopyrrolidin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)benzamide
• 别名: 2-[(2,5-dioxo-3-pyrrolidinyl)thio]-N-(2-furylmethyl)benzamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.9571619
• Log P: 0.9591122
• 摩尔折射率: 85.3014 cm^3
• 极化性: 32.49276 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.741699
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.95908755

Provided by Chembridge

• Log P: 0.63
• LOG S: -3.43
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2