4-[1-(1,4-dioxan-2-ylmethyl)-1H-imidazol-2-yl]-2-methoxy-6-(prop-2-en-1-yl)phenol

• ChemBase编号: 619216
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(n(CC2OCCOC2)ccn1)c1cc(c(c(c1)CC=C)O)OC
• Canonical SMILES: C=CCc1cc(cc(c1O)OC)c1nccn1CC1OCCOC1
• InChI: InChI=1S/C18H22N2O4/c1-3-4-13-9-14(10-16(22-2)17(13)21)18-19-5-6-20(18)11-15-12-23-7-8-24-15/h3,5-6,9-10,15,21H,1,4,7-8,11-12H2,2H3
• InChIKey: JFOFPAZLPKYMAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1,4-dioxan-2-ylmethyl)-1H-imidazol-2-yl]-2-methoxy-6-(prop-2-en-1-yl)phenol
• IUPAC传统名: 4-[1-(1,4-dioxan-2-ylmethyl)imidazol-2-yl]-2-methoxy-6-(prop-2-en-1-yl)phenol
• 别名: 2-allyl-4-[1-(1,4-dioxan-2-ylmethyl)-1H-imidazol-2-yl]-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.447162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9447285
• LogD (pH = 7.4): 2.5096285
• Log P: 2.5348473
• 摩尔折射率: 101.5307 cm^3
• 极化性: 35.59393 Å^3
• 极化表面积: 65.74 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: 1.81
• LOG S: -3.15
• 极化表面积: 65.74 Å^2
• 可自由旋转的化学键: 6