N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 649671
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(cc(o1)CN(C(=O)CCCc1c[nH]nc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H20N4O2/c1-22(18(23)9-5-6-14-11-19-20-12-14)13-16-10-17(21-24-16)15-7-3-2-4-8-15/h2-4,7-8,10-12H,5-6,9,13H2,1H3,(H,19,20)
• InChIKey: MAZXIWIFYFOILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4866762
• LogD (pH = 7.4): 2.4868183
• Log P: 2.4868202
• 摩尔折射率: 92.5669 cm^3
• 极化性: 35.91669 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.6
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7