5-{1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1H-imidazol-2-yl}-2-methoxyphenol

• ChemBase编号: 371605
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(n(ccn1)CCCc1c(onc1C)C)c1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)c1nccn1CCCc1c(C)noc1C
• InChI: InChI=1S/C18H21N3O3/c1-12-15(13(2)24-20-12)5-4-9-21-10-8-19-18(21)14-6-7-17(23-3)16(22)11-14/h6-8,10-11,22H,4-5,9H2,1-3H3
• InChIKey: PFFSTJQSSOXBAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.482981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1921635
• LogD (pH = 7.4): 2.7694352
• Log P: 2.7951653
• 摩尔折射率: 102.607 cm^3
• 极化性: 35.000446 Å^3
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.73
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 6