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

• ChemBase编号: 347276
• 分子式: C17H20N6O3S
• 平均质量: 388.4441
• 单一同位素质量: 388.13175953
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ncsc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H20N6O3S/c24-14-6-19-17(26)23(14)9-15(25)21-4-1-2-12(7-21)16-18-3-5-22(16)8-13-10-27-11-20-13/h3,5,10-12H,1-2,4,6-9H2,(H,19,26)
• InChIKey: KUPYHBXLMYBPMX-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)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-oxo-2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethyl)imidazolidine-2,4-dione
• 别名: 3-(2-oxo-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.809053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6305909
• LogD (pH = 7.4): -1.0153813
• Log P: -0.98953336
• 摩尔折射率: 96.8762 cm^3
• 极化性: 37.01407 Å^3
• 极化表面积: 100.43 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: 1
• Log P: -1.45
• LOG S: -2.1
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 5