N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-{1-[(3E)-pent-3-enoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 831745
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: N1(C(c2sc(C(=O)NCCN3C(=O)NCC3)cc2)CCC1)C(=O)C/C=C/C
• Canonical SMILES: C/C=C/CC(=O)N1CCCC1c1ccc(s1)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C19H26N4O3S/c1-2-3-6-17(24)23-11-4-5-14(23)15-7-8-16(27-15)18(25)20-9-12-22-13-10-21-19(22)26/h2-3,7-8,14H,4-6,9-13H2,1H3,(H,20,25)(H,21,26)/b3-2+
• InChIKey: WWKQDZRJFJFNSL-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-{1-[(3E)-pent-3-enoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-{1-[(3E)-pent-3-enoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-[2-(2-oxo-1-imidazolidinyl)ethyl]-5-{1-[(3E)-3-pentenoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.14754
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9186344
• LogD (pH = 7.4): 0.9186339
• Log P: 0.9186346
• 摩尔折射率: 105.5724 cm^3
• 极化性: 39.533978 Å^3
• 极化表面积: 81.75 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: 0.31
• LOG S: -3.62
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7