2-{3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]phenyl}-1H-imidazole

• ChemBase编号: 343134
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C21H21N3O2/c1-14-5-3-6-15(2)19(14)26-18-12-24(13-18)21(25)17-8-4-7-16(11-17)20-22-9-10-23-20/h3-11,18H,12-13H2,1-2H3,(H,22,23)
• InChIKey: CDACZDYBLPAUFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]phenyl}-1H-imidazole
• IUPAC传统名: 2-{3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]phenyl}-1H-imidazole
• 别名: 2-(3-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}phenyl)-1H-imidazole

理论计算性质

JChem

• Acid pKa: 12.6241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0723665
• LogD (pH = 7.4): 3.7081702
• Log P: 3.7366729
• 摩尔折射率: 111.322 cm^3
• 极化性: 38.839134 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.94
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4