1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase编号: 357801
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)NCCN2C(=O)OCCC2)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)NCCN1CCCOC1=O
• InChI: InChI=1S/C17H22N6O3/c1-2-14-20-15(22-21-14)12-5-3-6-13(11-12)19-16(24)18-7-9-23-8-4-10-26-17(23)25/h3,5-6,11H,2,4,7-10H2,1H3,(H2,18,19,24)(H,20,21,22)
• InChIKey: ILZBBYWYYDSOAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC传统名: 1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• 别名: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 10.398038
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6226902
• LogD (pH = 7.4): 0.6234027
• Log P: 0.62380064
• 摩尔折射率: 108.6449 cm^3
• 极化性: 36.576115 Å^3
• 极化表面积: 112.24 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: 5
• 质子供体: 3
• Log P: 0.48
• LOG S: -2.22
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 6