2-ethyl-4-methyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 687751
• 分子式: C13H19N3O3S
• 平均质量: 297.37326
• 单一同位素质量: 297.11471248
• SMILES: c1(c(nc(s1)CC)C)C(=O)NCCN1C(=O)OCCC1
• Canonical SMILES: Cc1nc(sc1C(=O)NCCN1CCCOC1=O)CC
• InChI: InChI=1S/C13H19N3O3S/c1-3-10-15-9(2)11(20-10)12(17)14-5-7-16-6-4-8-19-13(16)18/h3-8H2,1-2H3,(H,14,17)
• InChIKey: OQZZAXVYWRYELH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,3-thiazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.89462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5469562
• LogD (pH = 7.4): 0.54702884
• Log P: 0.5470299
• 摩尔折射率: 75.495 cm^3
• 极化性: 28.661348 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.94
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5