4-{[5-(1-ethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 606161
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(n(Cc2c(onc2C)C)cnc1c1ccccc1)c1n(cnc1)CC
• Canonical SMILES: CCn1cncc1c1n(cnc1c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C20H21N5O/c1-4-24-12-21-10-18(24)20-19(16-8-6-5-7-9-16)22-13-25(20)11-17-14(2)23-26-15(17)3/h5-10,12-13H,4,11H2,1-3H3
• InChIKey: CLWWQGGTUGRBES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(1-ethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-{[5-(3-ethylimidazol-4-yl)-4-phenylimidazol-1-yl]methyl}-3,5-dimethyl-1,2-oxazole
• 别名: 3-[(3,5-dimethylisoxazol-4-yl)methyl]-3'-ethyl-5-phenyl-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0296504
• LogD (pH = 7.4): 2.4654803
• Log P: 2.480719
• 摩尔折射率: 101.9608 cm^3
• 极化性: 40.34078 Å^3
• 极化表面积: 61.67 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: 4
• 质子供体: 0
• Log P: 4.22
• LOG S: -5.34
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 5