2-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}-N-(2-methoxy-5-methylphenyl)acetamide

• ChemBase编号: 403684
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(n(CC(=O)Nc2c(ccc(c2)C)OC)ccn1)c1oc(cc1)CO
• Canonical SMILES: COc1ccc(cc1NC(=O)Cn1ccnc1c1ccc(o1)CO)C
• InChI: InChI=1S/C18H19N3O4/c1-12-3-5-15(24-2)14(9-12)20-17(23)10-21-8-7-19-18(21)16-6-4-13(11-22)25-16/h3-9,22H,10-11H2,1-2H3,(H,20,23)
• InChIKey: UOUNYSOBGOXULM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}-N-(2-methoxy-5-methylphenyl)acetamide
• IUPAC传统名: 2-{2-[5-(hydroxymethyl)furan-2-yl]imidazol-1-yl}-N-(2-methoxy-5-methylphenyl)acetamide
• 别名: 2-{2-[5-(hydroxymethyl)-2-furyl]-1H-imidazol-1-yl}-N-(2-methoxy-5-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.8957205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5076038
• LogD (pH = 7.4): 1.5830709
• Log P: 1.5841554
• 摩尔折射率: 103.9617 cm^3
• 极化性: 35.516624 Å^3
• 极化表面积: 89.52 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: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.09
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 6