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

• ChemBase编号: 791068
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(onc1)c1ccccc1)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(c1cnoc1c1ccccc1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C19H20N4O2/c1-14-20-9-10-23(14)13-19(7-8-19)12-21-18(24)16-11-22-25-17(16)15-5-3-2-4-6-15/h2-6,9-11H,7-8,12-13H2,1H3,(H,21,24)
• InChIKey: BCYXUAZRWSJHAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.85683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56488097
• LogD (pH = 7.4): 1.3338764
• Log P: 1.5772347
• 摩尔折射率: 94.6925 cm^3
• 极化性: 36.756878 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.4
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6