1-(2-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}ethyl)imidazolidin-2-one

• ChemBase编号: 501637
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: c1(c2oc(cc2)CO)n(ccn1)CCN1C(=O)NCC1
• Canonical SMILES: OCc1ccc(o1)c1nccn1CCN1CCNC1=O
• InChI: InChI=1S/C13H16N4O3/c18-9-10-1-2-11(20-10)12-14-3-5-16(12)7-8-17-6-4-15-13(17)19/h1-3,5,18H,4,6-9H2,(H,15,19)
• InChIKey: KLBXDLPQMMZKGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{2-[5-(hydroxymethyl)furan-2-yl]imidazol-1-yl}ethyl)imidazolidin-2-one
• 别名: 1-(2-{2-[5-(hydroxymethyl)-2-furyl]-1H-imidazol-1-yl}ethyl)imidazolidin-2-one

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.246096
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8060475
• LogD (pH = 7.4): -0.7209609
• Log P: -0.71973544
• 摩尔折射率: 81.9901 cm^3
• 极化性: 27.620054 Å^3
• 极化表面积: 83.53 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: -1.22
• LOG S: -1.48
• 极化表面积: 83.53 Å^2