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

• ChemBase编号: 594892
• 分子式: C17H16N4OS
• 平均质量: 324.40014
• 单一同位素质量: 324.10448215
• SMILES: c1(n(c2cc(N3C(=O)NCC3)ccc2)ccn1)c1c(ccs1)C
• Canonical SMILES: O=C1NCCN1c1cccc(c1)n1ccnc1c1sccc1C
• InChI: InChI=1S/C17H16N4OS/c1-12-5-10-23-15(12)16-18-6-8-20(16)13-3-2-4-14(11-13)21-9-7-19-17(21)22/h2-6,8,10-11H,7,9H2,1H3,(H,19,22)
• InChIKey: MHMJCQCGNCXPAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585029
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.714798
• LogD (pH = 7.4): 2.8696535
• Log P: 2.872132
• 摩尔折射率: 110.6224 cm^3
• 极化性: 35.22691 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3