ethyl 3-[5-(5-acetylthiophen-3-yl)-4-phenyl-1H-imidazol-1-yl]propanoate

• ChemBase编号: 448981
• 分子式: C20H20N2O3S
• 平均质量: 368.4494
• 单一同位素质量: 368.11946351
• SMILES: c1(c2c(ncn2CCC(=O)OCC)c2ccccc2)cc(sc1)C(=O)C
• Canonical SMILES: CCOC(=O)CCn1cnc(c1c1csc(c1)C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H20N2O3S/c1-3-25-18(24)9-10-22-13-21-19(15-7-5-4-6-8-15)20(22)16-11-17(14(2)23)26-12-16/h4-8,11-13H,3,9-10H2,1-2H3
• InChIKey: AITVWFHYAKCNFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[5-(5-acetylthiophen-3-yl)-4-phenyl-1H-imidazol-1-yl]propanoate
• IUPAC传统名: ethyl 3-[5-(5-acetylthiophen-3-yl)-4-phenylimidazol-1-yl]propanoate
• 别名: ethyl 3-[5-(5-acetyl-3-thienyl)-4-phenyl-1H-imidazol-1-yl]propanoate

理论计算性质

JChem

• Acid pKa: 14.852797
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1720502
• LogD (pH = 7.4): 3.3637195
• Log P: 3.366981
• 摩尔折射率: 101.2818 cm^3
• 极化性: 41.41986 Å^3
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.82
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 8