1-ethyl-2-{1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazol-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 447389
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nc2c(n1CC)cccc2)c1n(ccn1)CCc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)CCn1ccnc1c1nc2c(n1CC)cccc2
• InChI: InChI=1S/C18H20N6O/c1-3-15-21-16(25-22-15)9-11-23-12-10-19-17(23)18-20-13-7-5-6-8-14(13)24(18)4-2/h5-8,10,12H,3-4,9,11H2,1-2H3
• InChIKey: VZPJJISRWBDOKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-{1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazol-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-ethyl-2-{1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]imidazol-2-yl}-1,3-benzodiazole
• 别名: 1-ethyl-2-{1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-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): 3.4059117
• LogD (pH = 7.4): 3.4739106
• Log P: 3.4748604
• 摩尔折射率: 116.0387 cm^3
• 极化性: 36.484753 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: 3.27
• LOG S: -4.45
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6