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

• ChemBase编号: 543143
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(n(cnc1c1ccccc1)CC1ON=C(C1)CC)c1n(cnc1)CC
• Canonical SMILES: CCC1=NOC(C1)Cn1cnc(c1c1cncn1CC)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-3-16-10-17(26-23-16)12-25-14-22-19(15-8-6-5-7-9-15)20(25)18-11-21-13-24(18)4-2/h5-9,11,13-14,17H,3-4,10,12H2,1-2H3
• InChIKey: KDLVNOKFGNCEJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6080852
• LogD (pH = 7.4): 3.0659907
• Log P: 3.0816092
• 摩尔折射率: 101.1322 cm^3
• 极化性: 41.15065 Å^3
• 极化表面积: 57.23 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.0
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 6