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

• ChemBase编号: 693023
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: n1c(occ1CNC(=O)c1cc(n2cnnc2)ccc1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H15N5O2/c25-18(15-7-4-8-17(9-15)24-12-21-22-13-24)20-10-16-11-26-19(23-16)14-5-2-1-3-6-14/h1-9,11-13H,10H2,(H,20,25)
• InChIKey: ZNMKJVCMTMGLSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.935022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6227448
• LogD (pH = 7.4): 1.6228799
• Log P: 1.6228817
• 摩尔折射率: 118.0991 cm^3
• 极化性: 37.05295 Å^3
• 极化表面积: 85.84 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: 2.2
• LOG S: -3.6
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5