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

• ChemBase编号: 507542
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C21H21N3O2/c1-2-15-6-5-7-16(12-15)26-17-13-24(14-17)21(25)19-9-4-3-8-18(19)20-22-10-11-23-20/h3-12,17H,2,13-14H2,1H3,(H,22,23)
• InChIKey: INWZJROOYSBXKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]phenyl}-1H-imidazole
• IUPAC传统名: 2-{2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]phenyl}-1H-imidazole
• 别名: 2-(2-{[3-(3-ethylphenoxy)azetidin-1-yl]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): 3.1022558
• LogD (pH = 7.4): 3.648885
• Log P: 3.6678202
• 摩尔折射率: 110.8818 cm^3
• 极化性: 38.91973 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.29
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5