4-{1-[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]ethyl}-2-methyl-1,3-thiazole

• ChemBase编号: 666055
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(n(C(c2nc(sc2)C)C)ccn1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1nccn1C(c1csc(n1)C)C
• InChI: InChI=1S/C17H19N3O2S/c1-11(14-10-23-12(2)19-14)20-9-8-18-17(20)13-6-5-7-15(21-3)16(13)22-4/h5-11H,1-4H3
• InChIKey: IDVXPEHIFFEBLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5628417
• LogD (pH = 7.4): 2.9357316
• Log P: 2.9444463
• 摩尔折射率: 100.1709 cm^3
• 极化性: 35.174633 Å^3
• 极化表面积: 49.17 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: 2.31
• LOG S: -3.58
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5