N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 668092
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)C2CCCCC2)noc(c1)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1noc(c1)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C21H24N4O2/c1-24-14-16(13-22-24)15-25(18-10-6-3-7-11-18)21(26)19-12-20(27-23-19)17-8-4-2-5-9-17/h2,4-5,8-9,12-14,18H,3,6-7,10-11,15H2,1H3
• InChIKey: KRZCWQHNIDVBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[(1-methylpyrazol-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5403838
• LogD (pH = 7.4): 3.5404632
• Log P: 3.5404642
• 摩尔折射率: 115.5437 cm^3
• 极化性: 40.429867 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 1.99
• LOG S: -3.56
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5