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

• ChemBase编号: 453176
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1c(onc1C)C
• Canonical SMILES: Cc1onc(c1Cn1cnc(c1C1CCOC1)c1ccccc1)C
• InChI: InChI=1S/C19H21N3O2/c1-13-17(14(2)24-21-13)10-22-12-20-18(15-6-4-3-5-7-15)19(22)16-8-9-23-11-16/h3-7,12,16H,8-11H2,1-2H3
• InChIKey: ZSXMLAGVVZXKAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-{[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-{[5-(oxolan-3-yl)-4-phenylimidazol-1-yl]methyl}-1,2-oxazole
• 别名: 3,5-dimethyl-4-{[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9492412
• LogD (pH = 7.4): 2.3814607
• Log P: 2.3930058
• 摩尔折射率: 93.4643 cm^3
• 极化性: 36.202293 Å^3
• 极化表面积: 53.08 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: 2.65
• LOG S: -3.82
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4