5-{1-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1H-imidazol-2-yl}-2-methoxyphenol

• ChemBase编号: 354345
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: n1c(sc(c1C)C)CCn1c(ncc1)c1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)c1nccn1CCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H19N3O2S/c1-11-12(2)23-16(19-11)6-8-20-9-7-18-17(20)13-4-5-15(22-3)14(21)10-13/h4-5,7,9-10,21H,6,8H2,1-3H3
• InChIKey: BHCQOYVLFFVTPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1H-imidazol-2-yl}-2-methoxyphenol
• IUPAC传统名: 5-{1-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]imidazol-2-yl}-2-methoxyphenol
• 别名: 5-{1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1H-imidazol-2-yl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.48292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5039098
• LogD (pH = 7.4): 3.086974
• Log P: 3.1126616
• 摩尔折射率: 100.9504 cm^3
• 极化性: 34.94052 Å^3
• 极化表面积: 60.17 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: 1
• Log P: 3.22
• LOG S: -4.35
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 5