2-{5-[1-(1-methoxypropan-2-yl)-1H-imidazol-2-yl]furan-2-yl}-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 404644
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(nc2c(n1C)cccc2)c1oc(c2n(ccn2)C(COC)C)cc1
• Canonical SMILES: COCC(n1ccnc1c1ccc(o1)c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C19H20N4O2/c1-13(12-24-3)23-11-10-20-18(23)16-8-9-17(25-16)19-21-14-6-4-5-7-15(14)22(19)2/h4-11,13H,12H2,1-3H3
• InChIKey: FASGDNBDSIESEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(1-methoxypropan-2-yl)-1H-imidazol-2-yl]furan-2-yl}-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{5-[1-(1-methoxypropan-2-yl)imidazol-2-yl]furan-2-yl}-1-methyl-1,3-benzodiazole
• 别名: 2-{5-[1-(2-methoxy-1-methylethyl)-1H-imidazol-2-yl]-2-furyl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9012787
• LogD (pH = 7.4): 2.9865694
• Log P: 2.987774
• 摩尔折射率: 115.6506 cm^3
• 极化性: 38.643227 Å^3
• 极化表面积: 58.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.55
• 极化表面积: 58.01 Å^2
• 可自由旋转的化学键: 5