3-{[1-(6-methylpyridin-2-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase编号: 674202
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1(c(nc(n1)COc1ccccc1)CN1C(=O)OCC1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)n1nc(nc1CN1CCOC1=O)COc1ccccc1
• InChI: InChI=1S/C19H19N5O3/c1-14-6-5-9-17(20-14)24-18(12-23-10-11-26-19(23)25)21-16(22-24)13-27-15-7-3-2-4-8-15/h2-9H,10-13H2,1H3
• InChIKey: TUAJTBBNFISIHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(6-methylpyridin-2-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{[2-(6-methylpyridin-2-yl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methyl}-1,3-oxazolidin-2-one
• 别名: 3-{[1-(6-methylpyridin-2-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7633183
• LogD (pH = 7.4): 2.7634287
• Log P: 2.76343
• 摩尔折射率: 98.7239 cm^3
• 极化性: 37.399418 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.67
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6