1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 714313
• 分子式: C19H16FN3O2
• 平均质量: 337.3476432
• 单一同位素质量: 337.12265499
• SMILES: c1(nc(c(o1)C)Cn1cnc2c1cccc2)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)Cn1cnc2c1cccc2)F
• InChI: InChI=1S/C19H16FN3O2/c1-12-17(10-23-11-21-16-5-3-4-6-18(16)23)22-19(25-12)14-9-13(24-2)7-8-15(14)20/h3-9,11H,10H2,1-2H3
• InChIKey: DHYNCGUJUQNAJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3-benzodiazole
• 别名: 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1562943
• LogD (pH = 7.4): 3.4347029
• Log P: 3.4403787
• 摩尔折射率: 101.5959 cm^3
• 极化性: 36.190655 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.83
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4