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

• ChemBase编号: 521696
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(nc(c(o1)C)Cn1cnc2c1cccc2)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)Cn1cnc2c1cccc2)OC
• InChI: InChI=1S/C20H19N3O3/c1-13-17(11-23-12-21-16-6-4-5-7-18(16)23)22-20(26-13)15-10-14(24-2)8-9-19(15)25-3/h4-10,12H,11H2,1-3H3
• InChIKey: CXSFCRMZEYUGMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8559206
• LogD (pH = 7.4): 3.1343298
• Log P: 3.1400056
• 摩尔折射率: 107.8427 cm^3
• 极化性: 39.062977 Å^3
• 极化表面积: 62.31 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: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.98
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5