methyl 4-{4-phenyl-5-[2-(prop-2-en-1-yloxy)phenyl]-1H-imidazol-1-yl}butanoate

• ChemBase编号: 400867
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(c(ncn1CCCC(=O)OC)c1ccccc1)c1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1c1n(CCCC(=O)OC)cnc1c1ccccc1
• InChI: InChI=1S/C23H24N2O3/c1-3-16-28-20-13-8-7-12-19(20)23-22(18-10-5-4-6-11-18)24-17-25(23)15-9-14-21(26)27-2/h3-8,10-13,17H,1,9,14-16H2,2H3
• InChIKey: BBLFAPQKKZQGRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-phenyl-5-[2-(prop-2-en-1-yloxy)phenyl]-1H-imidazol-1-yl}butanoate
• IUPAC传统名: methyl 4-{4-phenyl-5-[2-(prop-2-en-1-yloxy)phenyl]imidazol-1-yl}butanoate
• 别名: methyl 4-{5-[2-(allyloxy)phenyl]-4-phenyl-1H-imidazol-1-yl}butanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2354245
• LogD (pH = 7.4): 4.3992195
• Log P: 4.401884
• 摩尔折射率: 109.6214 cm^3
• 极化性: 45.043037 Å^3
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -5.54
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 10