3-{1-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1H-imidazol-2-yl}phenol

• ChemBase编号: 717764
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1(c(ncc1)c1cc(O)ccc1)CC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: Oc1cccc(c1)c1nccn1CC(c1ccc(o1)C)N1CCOCC1
• InChI: InChI=1S/C20H23N3O3/c1-15-5-6-19(26-15)18(22-9-11-25-12-10-22)14-23-8-7-21-20(23)16-3-2-4-17(24)13-16/h2-8,13,18,24H,9-12,14H2,1H3
• InChIKey: WTSXLEXADLUGNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1H-imidazol-2-yl}phenol
• IUPAC传统名: 3-{1-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]imidazol-2-yl}phenol
• 别名: 3-{1-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]-1H-imidazol-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.526919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8685717
• LogD (pH = 7.4): 2.5405111
• Log P: 2.643849
• 摩尔折射率: 109.909 cm^3
• 极化性: 38.689423 Å^3
• 极化表面积: 63.66 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.01
• 极化表面积: 63.66 Å^2
• 可自由旋转的化学键: 5