2-{2-[3-(2-methylphenoxy)azetidine-1-carbonyl]phenyl}-1H-imidazole

• ChemBase编号: 454915
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C20H19N3O2/c1-14-6-2-5-9-18(14)25-15-12-23(13-15)20(24)17-8-4-3-7-16(17)19-21-10-11-22-19/h2-11,15H,12-13H2,1H3,(H,21,22)
• InChIKey: LGAYWPASBOLNGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.354295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.657687
• LogD (pH = 7.4): 3.2043164
• Log P: 3.2232516
• 摩尔折射率: 106.2808 cm^3
• 极化性: 37.07793 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: 1.29
• LOG S: -2.73
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4