1-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}imidazolidin-2-one

• ChemBase编号: 366966
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: c1(c2c(ccs2)C)n(ccn1)CCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCn1ccnc1c1sccc1C
• InChI: InChI=1S/C13H16N4OS/c1-10-2-9-19-11(10)12-14-3-5-16(12)7-8-17-6-4-15-13(17)18/h2-3,5,9H,4,6-8H2,1H3,(H,15,18)
• InChIKey: RTVWURVATJIADT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-[2-(3-methylthiophen-2-yl)imidazol-1-yl]ethyl}imidazolidin-2-one
• 别名: 1-{2-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]ethyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.018439
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0874242
• LogD (pH = 7.4): 1.3528376
• Log P: 1.357936
• 摩尔折射率: 84.8369 cm^3
• 极化性: 28.670244 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.27
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4