3-(2-oxo-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 664211
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CN2C(=O)OCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)CN1CCOC1=O
• InChI: InChI=1S/C17H21N5O3S/c23-15(10-22-6-7-25-17(22)24)20-4-1-2-13(8-20)16-18-3-5-21(16)9-14-11-26-12-19-14/h3,5,11-13H,1-2,4,6-10H2
• InChIKey: OMJBIRXASXPKIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-oxo-2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-oxo-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.381514
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.53921616
• LogD (pH = 7.4): 0.07601095
• Log P: 0.10184102
• 摩尔折射率: 94.8473 cm^3
• 极化性: 36.458775 Å^3
• 极化表面积: 80.56 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: 5
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.92
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5