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

• ChemBase编号: 652186
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1nc2c(o1)cccc2C
• Canonical SMILES: Cc1cccc2c1nc(o2)Cn1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C22H21N3O2/c1-15-6-5-9-18-20(15)24-19(27-18)12-25-14-23-21(16-7-3-2-4-8-16)22(25)17-10-11-26-13-17/h2-9,14,17H,10-13H2,1H3
• InChIKey: VEFFJJNGNOXHES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2004259
• LogD (pH = 7.4): 3.6198375
• Log P: 3.6307364
• 摩尔折射率: 103.3144 cm^3
• 极化性: 41.99822 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: 3.04
• LOG S: -4.41
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4