1-(1,4-dioxan-2-ylmethyl)-2-(4-methoxynaphthalen-1-yl)-1H-imidazole

• ChemBase编号: 767883
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1(n(CC2OCCOC2)ccn1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nccn1CC1COCCO1
• InChI: InChI=1S/C19H20N2O3/c1-22-18-7-6-17(15-4-2-3-5-16(15)18)19-20-8-9-21(19)12-14-13-23-10-11-24-14/h2-9,14H,10-13H2,1H3
• InChIKey: KWFASEHDPFYODV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dioxan-2-ylmethyl)-2-(4-methoxynaphthalen-1-yl)-1H-imidazole
• IUPAC传统名: 1-(1,4-dioxan-2-ylmethyl)-2-(4-methoxynaphthalen-1-yl)imidazole
• 别名: 1-(1,4-dioxan-2-ylmethyl)-2-(4-methoxy-1-naphthyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1669543
• LogD (pH = 7.4): 2.7106342
• Log P: 2.7293186
• 摩尔折射率: 101.7127 cm^3
• 极化性: 37.229324 Å^3
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.79
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 4