2-{1-[2-(oxolan-3-yl)ethyl]-1H-imidazol-2-yl}-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole

• ChemBase编号: 640212
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(nc2c(n1CC=C)cccc2)c1n(ccn1)CCC1COCC1
• Canonical SMILES: C=CCn1c2ccccc2nc1c1nccn1CCC1COCC1
• InChI: InChI=1S/C19H22N4O/c1-2-10-23-17-6-4-3-5-16(17)21-19(23)18-20-9-12-22(18)11-7-15-8-13-24-14-15/h2-6,9,12,15H,1,7-8,10-11,13-14H2
• InChIKey: PAOZUVQHDQWPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(oxolan-3-yl)ethyl]-1H-imidazol-2-yl}-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[2-(oxolan-3-yl)ethyl]imidazol-2-yl}-1-(prop-2-en-1-yl)-1,3-benzodiazole
• 别名: 1-allyl-2-{1-[2-(tetrahydrofuran-3-yl)ethyl]-1H-imidazol-2-yl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.076594
• LogD (pH = 7.4): 3.142812
• Log P: 3.143738
• 摩尔折射率: 115.2399 cm^3
• 极化性: 37.288036 Å^3
• 极化表面积: 44.87 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: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.46
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 6