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

• ChemBase编号: 743519
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c2n(cnc2c2ccccc2)CC2ON=C(C2)CC)c(nc([nH]1)CC)C
• Canonical SMILES: CCC1=NOC(C1)Cn1cnc(c1c1[nH]c(nc1C)CC)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-4-16-11-17(27-25-16)12-26-13-22-20(15-9-7-6-8-10-15)21(26)19-14(3)23-18(5-2)24-19/h6-10,13,17H,4-5,11-12H2,1-3H3,(H,23,24)
• InChIKey: ZAAPZUFYHFZDLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.375639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4873767
• LogD (pH = 7.4): 3.4152067
• Log P: 3.456096
• 摩尔折射率: 105.146 cm^3
• 极化性: 42.91511 Å^3
• 极化表面积: 68.09 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: 1
• Log P: 2.93
• LOG S: -4.35
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6