4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-5-methyl-2-phenyl-1H-imidazole

• ChemBase编号: 864797
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-14-19(23-20(22-14)15-7-4-3-5-8-15)21(25)24-12-11-18(24)16-9-6-10-17(13-16)26-2/h3-10,13,18H,11-12H2,1-2H3,(H,22,23)
• InChIKey: INLWCNYPVYVPND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-5-methyl-2-phenyl-1H-imidazole
• IUPAC传统名: 4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-5-methyl-2-phenyl-1H-imidazole
• 别名: 4-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-5-methyl-2-phenyl-1H-imidazole

理论计算性质

JChem

• Log P: 3.2779539
• 摩尔折射率: 111.4063 cm^3
• 极化性: 38.9196 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
• Acid pKa: 10.555863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2717814
• LogD (pH = 7.4): 3.2776096

Provided by Chembridge

• Log P: 2.95
• LOG S: -4.25
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1