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

• ChemBase编号: 343121
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(c(C2CC2)ocn1)C(=O)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: O=C(c1ncoc1C1CC1)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C18H18N4O2/c1-12-19-8-9-22(12)15-6-2-13(3-7-15)10-20-18(23)16-17(14-4-5-14)24-11-21-16/h2-3,6-9,11,14H,4-5,10H2,1H3,(H,20,23)
• InChIKey: BDOYYOJAZPNAGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.172574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6571497
• LogD (pH = 7.4): 1.4751191
• Log P: 1.6093369
• 摩尔折射率: 99.7153 cm^3
• 极化性: 34.15347 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -5.15
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5