3-(1,2-oxazolidin-2-yl)-N-[(trimethyl-1H-imidazol-2-yl)methyl]propanamide

• ChemBase编号: 580010
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: n1c(n(c(c1C)C)C)CNC(=O)CCN1OCCC1
• Canonical SMILES: O=C(NCc1nc(c(n1C)C)C)CCN1CCCO1
• InChI: InChI=1S/C13H22N4O2/c1-10-11(2)16(3)12(15-10)9-14-13(18)5-7-17-6-4-8-19-17/h4-9H2,1-3H3,(H,14,18)
• InChIKey: JJWZZTFSTMWFHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazolidin-2-yl)-N-[(trimethyl-1H-imidazol-2-yl)methyl]propanamide
• IUPAC传统名: 3-(1,2-oxazolidin-2-yl)-N-[(trimethylimidazol-2-yl)methyl]propanamide
• 别名: 3-(2-isoxazolidinyl)-N-[(1,4,5-trimethyl-1H-imidazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.747993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8146526
• LogD (pH = 7.4): -0.9842044
• Log P: -0.9428241
• 摩尔折射率: 72.8719 cm^3
• 极化性: 28.04318 Å^3
• 极化表面积: 59.39 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: -0.13
• LOG S: -1.42
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5