4-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]-2-methoxy-6-(prop-2-en-1-yl)phenol

• ChemBase编号: 492996
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: n1c(c(c2cc(c(c(c2)CC=C)O)OC)n(c1)CCCO)c1ccccc1
• Canonical SMILES: OCCCn1cnc(c1c1cc(OC)c(c(c1)CC=C)O)c1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-3-8-17-13-18(14-19(27-2)22(17)26)21-20(16-9-5-4-6-10-16)23-15-24(21)11-7-12-25/h3-6,9-10,13-15,25-26H,1,7-8,11-12H2,2H3
• InChIKey: DOTMWLXJYKOZBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]-2-methoxy-6-(prop-2-en-1-yl)phenol
• IUPAC传统名: 4-[3-(3-hydroxypropyl)-5-phenylimidazol-4-yl]-2-methoxy-6-(prop-2-en-1-yl)phenol
• 别名: 2-allyl-4-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.635209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4388273
• LogD (pH = 7.4): 3.678933
• Log P: 3.685946
• 摩尔折射率: 107.5765 cm^3
• 极化性: 43.565342 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.79
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 8