1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase编号: 744558
• 分子式: C13H16N6O3
• 平均质量: 304.30454
• 单一同位素质量: 304.1283884
• SMILES: c12n(cnn2)cccc1NC(=O)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C(Nc1cccn2c1nnc2)NCCN1CCCOC1=O
• InChI: InChI=1S/C13H16N6O3/c20-12(14-4-7-18-6-2-8-22-13(18)21)16-10-3-1-5-19-9-15-17-11(10)19/h1,3,5,9H,2,4,6-8H2,(H2,14,16,20)
• InChIKey: VJIXLBHPHGBQHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• IUPAC传统名: 1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• 别名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-N'-[1,2,4]triazolo[4,3-a]pyridin-8-ylurea

理论计算性质

JChem

• Acid pKa: 11.0878725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3199954
• LogD (pH = 7.4): -1.3198837
• Log P: -1.3197966
• 摩尔折射率: 81.3993 cm^3
• 极化性: 28.940834 Å^3
• 极化表面积: 100.86 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: 2
• Log P: -0.34
• LOG S: -2.44
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 4