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

• ChemBase编号: 716697
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: n1c(cc(o1)CN(C(=O)c1ccc(c2n[nH]cc2)cc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cc1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H18N4O2/c1-25(14-18-13-20(24-27-18)15-5-3-2-4-6-15)21(26)17-9-7-16(8-10-17)19-11-12-22-23-19/h2-13H,14H2,1H3,(H,22,23)
• InChIKey: WWXALDUCDLSAMD-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-3-yl)benzamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.759177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6504443
• LogD (pH = 7.4): 3.6505914
• Log P: 3.6505933
• 摩尔折射率: 104.0777 cm^3
• 极化性: 41.153896 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 1.57
• LOG S: -3.15
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5