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

• ChemBase编号: 577904
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(n(Cc2c(onc2C)C)cnc1c1ccccc1)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1n(cnc1c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C21H23N5O/c1-4-11-25-12-10-22-21(25)20-19(17-8-6-5-7-9-17)23-14-26(20)13-18-15(2)24-27-16(18)3/h5-10,12,14H,4,11,13H2,1-3H3
• InChIKey: WGWBKXKIWCOLTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1588812
• LogD (pH = 7.4): 3.4550943
• Log P: 3.4607854
• 摩尔折射率: 116.5727 cm^3
• 极化性: 41.496777 Å^3
• 极化表面积: 61.67 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: 3.92
• LOG S: -5.18
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 6