4-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]-5-methyl-2-phenyl-1H-imidazole

• ChemBase编号: 540113
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-14-19(23-20(22-14)15-7-4-3-5-8-15)21(25)24-12-18(13-24)27-17-10-6-9-16(11-17)26-2/h3-11,18H,12-13H2,1-2H3,(H,22,23)
• InChIKey: RETDAYRVRMTQLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]-5-methyl-2-phenyl-1H-imidazole
• IUPAC传统名: 4-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]-5-methyl-2-phenyl-1H-imidazole
• 别名: 4-{[3-(3-methoxyphenoxy)-1-azetidinyl]carbonyl}-5-methyl-2-phenyl-1H-imidazole

理论计算性质

JChem

• Acid pKa: 10.563407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.131386
• LogD (pH = 7.4): 3.1372306
• Log P: 3.1375706
• 摩尔折射率: 112.4805 cm^3
• 极化性: 39.59527 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.05
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5