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

• ChemBase编号: 487624
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n1(c(ncc1)c1ccc(NC(=O)C)cc1)Cc1noc(c1)C1CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nccn1Cc1noc(c1)C1CC1
• InChI: InChI=1S/C18H18N4O2/c1-12(23)20-15-6-4-14(5-7-15)18-19-8-9-22(18)11-16-10-17(24-21-16)13-2-3-13/h4-10,13H,2-3,11H2,1H3,(H,20,23)
• InChIKey: VNYVTOLGCGKVMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.003909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5522572
• LogD (pH = 7.4): 2.114465
• Log P: 2.1347535
• 摩尔折射率: 101.7496 cm^3
• 极化性: 34.339428 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: 1.49
• LOG S: -2.82
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5