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

• ChemBase编号: 830889
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1(c(nc(n1)C1CC1)CN1C(=O)OCC1)c1c(cncc1)C
• Canonical SMILES: O=C1OCCN1Cc1nc(nn1c1ccncc1C)C1CC1
• InChI: InChI=1S/C15H17N5O2/c1-10-8-16-5-4-12(10)20-13(9-19-6-7-22-15(19)21)17-14(18-20)11-2-3-11/h4-5,8,11H,2-3,6-7,9H2,1H3
• InChIKey: DGHSVDRDIVSMDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67173874
• LogD (pH = 7.4): 1.2347858
• Log P: 1.6631918
• 摩尔折射率: 80.2972 cm^3
• 极化性: 30.668234 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.32
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4