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

• ChemBase编号: 840362
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(nc2c(n1CC=C)cccc2)c1n(Cc2nc(on2)C(C)C)ccn1
• Canonical SMILES: C=CCn1c2ccccc2nc1c1nccn1Cc1noc(n1)C(C)C
• InChI: InChI=1S/C19H20N6O/c1-4-10-25-15-8-6-5-7-14(15)21-18(25)17-20-9-11-24(17)12-16-22-19(13(2)3)26-23-16/h4-9,11,13H,1,10,12H2,2-3H3
• InChIKey: UFRAWLSRPAJSCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.140768
• LogD (pH = 7.4): 4.200973
• Log P: 4.201805
• 摩尔折射率: 120.3279 cm^3
• 极化性: 38.243023 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.93
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6