2-(furan-2-yl)-2-oxo-N-{[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 329899
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: C(=O)(C(=O)NCC1CN(Cc2sccc2)CC1)c1occc1
• Canonical SMILES: O=C(c1ccco1)C(=O)NCC1CCN(C1)Cc1cccs1
• InChI: InChI=1S/C16H18N2O3S/c19-15(14-4-1-7-21-14)16(20)17-9-12-5-6-18(10-12)11-13-3-2-8-22-13/h1-4,7-8,12H,5-6,9-11H2,(H,17,20)
• InChIKey: GVWWKVHUJVZNLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-2-oxo-N-{[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(furan-2-yl)-2-oxo-N-{[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(2-furyl)-2-oxo-N-{[1-(2-thienylmethyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.263429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0442492
• LogD (pH = 7.4): 0.72644365
• Log P: 1.689217
• 摩尔折射率: 84.4373 cm^3
• 极化性: 32.273014 Å^3
• 极化表面积: 62.55 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: 1
• Log P: 0.97
• LOG S: -2.35
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6