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

• ChemBase编号: 677629
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c2n(Cc3c(onc3C)C)ccn2)n(c2ccc(cc2)OC)ccn1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1c1nccn1Cc1c(C)noc1C
• InChI: InChI=1S/C19H19N5O2/c1-13-17(14(2)26-22-13)12-23-10-8-20-18(23)19-21-9-11-24(19)15-4-6-16(25-3)7-5-15/h4-11H,12H2,1-3H3
• InChIKey: ZGIPJXRUIYSEDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4215226
• LogD (pH = 7.4): 2.5050154
• Log P: 2.5062103
• 摩尔折射率: 129.1839 cm^3
• 极化性: 37.202415 Å^3
• 极化表面积: 70.9 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: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.61
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 5