4-[2-(2,5-dimethoxyphenyl)-1H-imidazol-1-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 715112
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(n(C2c3nc(sc3CCC2)C)ccn1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nccn1C1CCCc2c1nc(s2)C)OC
• InChI: InChI=1S/C19H21N3O2S/c1-12-21-18-15(5-4-6-17(18)25-12)22-10-9-20-19(22)14-11-13(23-2)7-8-16(14)24-3/h7-11,15H,4-6H2,1-3H3
• InChIKey: BJRSJXSHURMCKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,5-dimethoxyphenyl)-1H-imidazol-1-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 4-[2-(2,5-dimethoxyphenyl)imidazol-1-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 4-[2-(2,5-dimethoxyphenyl)-1H-imidazol-1-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2689097
• LogD (pH = 7.4): 3.6404881
• Log P: 3.6491036
• 摩尔折射率: 107.872 cm^3
• 极化性: 38.046867 Å^3
• 极化表面积: 49.17 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: 3.12
• LOG S: -4.46
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 4