5-({2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 750673
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(=O)n(c2c(n1C)ccc(Cn1c(c3oc(cc3)CO)ncc1)c2)C
• Canonical SMILES: OCc1ccc(o1)c1nccn1Cc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C18H18N4O3/c1-20-14-5-3-12(9-15(14)21(2)18(20)24)10-22-8-7-19-17(22)16-6-4-13(11-23)25-16/h3-9,23H,10-11H2,1-2H3
• InChIKey: FWZNXVNCIFQCDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-({2-[5-(hydroxymethyl)furan-2-yl]imidazol-1-yl}methyl)-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-({2-[5-(hydroxymethyl)-2-furyl]-1H-imidazol-1-yl}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 13.705431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2210312
• LogD (pH = 7.4): 1.3016031
• Log P: 1.3027556
• 摩尔折射率: 102.8766 cm^3
• 极化性: 35.22454 Å^3
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.09
• 极化表面积: 78.12 Å^2
• 可自由旋转的化学键: 4