2-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole

• ChemBase编号: 850424
• 分子式: C24H21N5O
• 平均质量: 395.45644
• 单一同位素质量: 395.17461032
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2noc(c2)C)nc2c(n1CC=C)cccc2
• Canonical SMILES: C=CCn1c2ccccc2nc1c1n(cnc1c1ccccc1)Cc1noc(c1)C
• InChI: InChI=1S/C24H21N5O/c1-3-13-29-21-12-8-7-11-20(21)26-24(29)23-22(18-9-5-4-6-10-18)25-16-28(23)15-19-14-17(2)30-27-19/h3-12,14,16H,1,13,15H2,2H3
• InChIKey: IUUNHTNAEBYXRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-{3-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-phenylimidazol-4-yl}-1-(prop-2-en-1-yl)-1,3-benzodiazole
• 别名: 1-allyl-2-{1-[(5-methylisoxazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-1H-benzimidazole

理论计算性质

JChem

• LogD (pH = 5.5): 4.596009
• LogD (pH = 7.4): 4.666552
• Log P: 4.667535
• 摩尔折射率: 127.3048 cm^3
• 极化性: 47.15028 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
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 4.09
• LOG S: -5.57
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0