1-{2-[2-(4-methoxynaphthalen-1-yl)-1H-imidazol-1-yl]ethyl}imidazolidin-2-one

• ChemBase编号: 598044
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c2c3c(c(cc2)OC)cccc3)n(ccn1)CCN1C(=O)NCC1
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nccn1CCN1CCNC1=O
• InChI: InChI=1S/C19H20N4O2/c1-25-17-7-6-16(14-4-2-3-5-15(14)17)18-20-8-10-22(18)12-13-23-11-9-21-19(23)24/h2-8,10H,9,11-13H2,1H3,(H,21,24)
• InChIKey: VPBXIYICDFTCTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-methoxynaphthalen-1-yl)-1H-imidazol-1-yl]ethyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-[2-(4-methoxynaphthalen-1-yl)imidazol-1-yl]ethyl}imidazolidin-2-one
• 别名: 1-{2-[2-(4-methoxy-1-naphthyl)-1H-imidazol-1-yl]ethyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.959599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3315959
• LogD (pH = 7.4): 1.8800849
• Log P: 1.8991721
• 摩尔折射率: 105.8192 cm^3
• 极化性: 38.26479 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.85
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5