1-{2-[5-(3-methylthiophen-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}imidazolidin-2-one

• ChemBase编号: 453989
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(c(ncn1CCN1C(=O)NCC1)c1ccccc1)c1c(ccs1)C
• Canonical SMILES: O=C1NCCN1CCn1cnc(c1c1sccc1C)c1ccccc1
• InChI: InChI=1S/C19H20N4OS/c1-14-7-12-25-18(14)17-16(15-5-3-2-4-6-15)21-13-23(17)11-10-22-9-8-20-19(22)24/h2-7,12-13H,8-11H2,1H3,(H,20,24)
• InChIKey: LLUFAIQHXLPMPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(3-methylthiophen-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-[5-(3-methylthiophen-2-yl)-4-phenylimidazol-1-yl]ethyl}imidazolidin-2-one
• 别名: 1-{2-[5-(3-methyl-2-thienyl)-4-phenyl-1H-imidazol-1-yl]ethyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.164549
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8263638
• LogD (pH = 7.4): 2.9318998
• Log P: 2.9334679
• 摩尔折射率: 99.5132 cm^3
• 极化性: 40.292274 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: 2.67
• LOG S: -4.05
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5