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

• ChemBase编号: 501967
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C20H19N3O2/c1-25-17-7-3-4-14(13-17)18-8-11-23(18)20(24)16-6-2-5-15(12-16)19-21-9-10-22-19/h2-7,9-10,12-13,18H,8,11H2,1H3,(H,21,22)
• InChIKey: HXXRKSQPGIYFFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.624061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0282474
• LogD (pH = 7.4): 2.6640408
• Log P: 2.692542
• 摩尔折射率: 106.6286 cm^3
• 极化性: 37.144917 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: 1.82
• LOG S: -3.19
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4