3-(2-{[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}ethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 585382
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: C1(=O)N(CCNc2nc(c3c(OC)cccc3OC)cnn2)CCO1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCCN1CCOC1=O)OC
• InChI: InChI=1S/C16H19N5O4/c1-23-12-4-3-5-13(24-2)14(12)11-10-18-20-15(19-11)17-6-7-21-8-9-25-16(21)22/h3-5,10H,6-9H2,1-2H3,(H,17,19,20)
• InChIKey: VDCUCAWVQWFAQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}ethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}ethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-{[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}ethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.404257
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.63255376
• LogD (pH = 7.4): 0.6325673
• Log P: 0.6325679
• 摩尔折射率: 92.3609 cm^3
• 极化性: 35.210846 Å^3
• 极化表面积: 98.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.79
• 极化表面积: 98.7 Å^2
• 可自由旋转的化学键: 5