N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 403446
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(oc(C(=O)NCCN2C(=O)NCC2)cc1)C(N1CCCCC1)C
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1ccc(o1)C(N1CCCCC1)C
• InChI: InChI=1S/C17H26N4O3/c1-13(20-9-3-2-4-10-20)14-5-6-15(24-14)16(22)18-7-11-21-12-8-19-17(21)23/h5-6,13H,2-4,7-12H2,1H3,(H,18,22)(H,19,23)
• InChIKey: JNVVQPUSPLUEDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 12.952971
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.300329
• LogD (pH = 7.4): -0.5326942
• Log P: 0.20029232
• 摩尔折射率: 91.2997 cm^3
• 极化性: 34.586678 Å^3
• 极化表面积: 77.82 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: 0.84
• LOG S: -2.36
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 6