1,3-diethyl-5-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}-6-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 338112
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(=O)n(c2c(n1CC)cc(c(n1c(c3oc(cc3)CO)ncc1)c2)C)CC
• Canonical SMILES: OCc1ccc(o1)c1nccn1c1cc2c(cc1C)n(c(=O)n2CC)CC
• InChI: InChI=1S/C20H22N4O3/c1-4-22-16-10-13(3)15(11-17(16)23(5-2)20(22)26)24-9-8-21-19(24)18-7-6-14(12-25)27-18/h6-11,25H,4-5,12H2,1-3H3
• InChIKey: OUPIAXXSMMEPFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl-5-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}-6-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1,3-diethyl-5-{2-[5-(hydroxymethyl)furan-2-yl]imidazol-1-yl}-6-methyl-1,3-benzodiazol-2-one
• 别名: 1,3-diethyl-5-{2-[5-(hydroxymethyl)-2-furyl]-1H-imidazol-1-yl}-6-methyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 13.701221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4190247
• LogD (pH = 7.4): 2.462686
• Log P: 2.4632783
• 摩尔折射率: 122.8993 cm^3
• 极化性: 39.573154 Å^3
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.26
• 极化表面积: 78.12 Å^2
• 可自由旋转的化学键: 5