2-{3-[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]phenyl}-5-methyl-1,3,4-thiadiazole

• ChemBase编号: 766378
• 分子式: C20H18N4O2S
• 平均质量: 378.44752
• 单一同位素质量: 378.11504684
• SMILES: c1(n(c2cc(c3nnc(s3)C)ccc2)ccn1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1nccn1c1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H18N4O2S/c1-13-22-23-20(27-13)14-6-4-7-15(12-14)24-11-10-21-19(24)16-8-5-9-17(25-2)18(16)26-3/h4-12H,1-3H3
• InChIKey: NKZQXJFRMXRHNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1057963
• LogD (pH = 7.4): 3.3638258
• Log P: 3.368719
• 摩尔折射率: 136.9079 cm^3
• 极化性: 41.670406 Å^3
• 极化表面积: 62.06 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: 4.55
• LOG S: -5.84
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 5