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

• ChemBase编号: 830247
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: N1(C(=O)c2ncc[nH]2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1OC1CN(C1)C(=O)c1ncc[nH]1)C
• InChI: InChI=1S/C15H17N3O2/c1-10-4-3-5-11(2)13(10)20-12-8-18(9-12)15(19)14-16-6-7-17-14/h3-7,12H,8-9H2,1-2H3,(H,16,17)
• InChIKey: GLZVCFHHTRQLLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.817522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.087161
• LogD (pH = 7.4): 2.0878234
• Log P: 2.0894477
• 摩尔折射率: 75.6976 cm^3
• 极化性: 28.593857 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.28
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3