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

• ChemBase编号: 578075
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)c1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C18H20N4O2/c1-21(10-6-7-14-12-19-22(2)13-14)18(23)16-11-17(24-20-16)15-8-4-3-5-9-15/h3-5,8-9,11-13H,6-7,10H2,1-2H3
• InChIKey: ZWDXJKDYCRGTOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-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): 2.4743195
• LogD (pH = 7.4): 2.4744222
• Log P: 2.4744234
• 摩尔折射率: 103.8855 cm^3
• 极化性: 35.63479 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 0.78
• LOG S: -2.23
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6