[2-(prop-2-en-1-yloxy)-5-[2-(pyridin-3-yl)-1H-imidazol-1-yl]phenyl]methanol

• ChemBase编号: 638198
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c1(n(c2cc(c(cc2)OCC=C)CO)ccn1)c1cnccc1
• Canonical SMILES: C=CCOc1ccc(cc1CO)n1ccnc1c1cccnc1
• InChI: InChI=1S/C18H17N3O2/c1-2-10-23-17-6-5-16(11-15(17)13-22)21-9-8-20-18(21)14-4-3-7-19-12-14/h2-9,11-12,22H,1,10,13H2
• InChIKey: RIQOAMCUGYFHSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(prop-2-en-1-yloxy)-5-[2-(pyridin-3-yl)-1H-imidazol-1-yl]phenyl]methanol
• IUPAC传统名: [2-(prop-2-en-1-yloxy)-5-[2-(pyridin-3-yl)imidazol-1-yl]phenyl]methanol
• 别名: [2-(allyloxy)-5-(2-pyridin-3-yl-1H-imidazol-1-yl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.729189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0301936
• LogD (pH = 7.4): 2.3433113
• Log P: 2.349737
• 摩尔折射率: 109.3929 cm^3
• 极化性: 35.216114 Å^3
• 极化表面积: 60.17 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.43
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 6