N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 604052
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(noc(c1)C(C)C)C(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C18H20N4O2/c1-12(2)17-10-15(21-24-17)18(23)20-11-14-6-4-5-7-16(14)22-9-8-19-13(22)3/h4-10,12H,11H2,1-3H3,(H,20,23)
• InChIKey: QTEGADDFJPOPBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3664255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5441056
• LogD (pH = 7.4): 2.3621156
• Log P: 2.4957168
• 摩尔折射率: 102.2501 cm^3
• 极化性: 34.882923 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: 2.82
• LOG S: -3.97
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5