N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 399510
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCN1C(=O)OCC1)C
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C14H22N4O3/c1-10(2)12-15-5-7-18(12)11(3)13(19)16-4-6-17-8-9-21-14(17)20/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,16,19)
• InChIKey: ZAXBQDAVJBDSAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.174337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34887582
• LogD (pH = 7.4): 0.46919933
• Log P: 0.60182476
• 摩尔折射率: 76.7939 cm^3
• 极化性: 29.765654 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.38
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6