N-(4-{1-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-1H-imidazol-2-yl}phenyl)acetamide

• ChemBase编号: 337184
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1(c(ncc1)c1ccc(NC(=O)C)cc1)C(c1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)C(n1ccnc1c1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C18H20N4O2/c1-4-15-11-17(24-21-15)12(2)22-10-9-19-18(22)14-5-7-16(8-6-14)20-13(3)23/h5-12H,4H2,1-3H3,(H,20,23)
• InChIKey: VRINPKJHGJYQEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-1H-imidazol-2-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{1-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]imidazol-2-yl}phenyl)acetamide
• 别名: N-(4-{1-[1-(3-ethylisoxazol-5-yl)ethyl]-1H-imidazol-2-yl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.002463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.030595
• LogD (pH = 7.4): 2.5793273
• Log P: 2.5984333
• 摩尔折射率: 103.4434 cm^3
• 极化性: 35.065083 Å^3
• 极化表面积: 72.95 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: 1.77
• LOG S: -3.08
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5