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

• ChemBase编号: 568816
• 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)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)C(C)C)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C18H20N4O2/c1-13(2)17-11-15(20-24-17)18(23)21(3)12-14-7-4-5-8-16(14)22-10-6-9-19-22/h4-11,13H,12H2,1-3H3
• InChIKey: MUBMYZZPPAOJIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9189253
• LogD (pH = 7.4): 2.9189813
• Log P: 2.918982
• 摩尔折射率: 93.1194 cm^3
• 极化性: 34.951054 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: 1.31
• LOG S: -2.68
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5