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

• ChemBase编号: 385342
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1ccccc1c1nc[nH]n1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H17N5O2/c1-25(12-15-11-18(24-27-15)14-7-3-2-4-8-14)20(26)17-10-6-5-9-16(17)19-21-13-22-23-19/h2-11,13H,12H2,1H3,(H,21,22,23)
• InChIKey: GBQWGFCSWQZTRC-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]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.823368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3203928
• LogD (pH = 7.4): 3.3048556
• Log P: 3.320635
• 摩尔折射率: 113.8987 cm^3
• 极化性: 39.574753 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.34
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5