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

• ChemBase编号: 384682
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)c(n2ncnc2)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1n1ncnc1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H17N5O2/c1-24(12-16-11-18(23-27-16)15-7-3-2-4-8-15)20(26)17-9-5-6-10-19(17)25-14-21-13-22-25/h2-11,13-14H,12H2,1H3
• InChIKey: YICSNSJTOBYZIL-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-1-yl)benzamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)benzamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7125356
• LogD (pH = 7.4): 2.7126312
• Log P: 2.7126324
• 摩尔折射率: 103.1619 cm^3
• 极化性: 39.568295 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 0.78
• LOG S: -2.49
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5