2-methoxy-6-(prop-2-en-1-yl)-4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]phenol

• ChemBase编号: 411561
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(n(Cc2cnccc2)ccn1)c1cc(c(c(c1)CC=C)O)OC
• Canonical SMILES: C=CCc1cc(cc(c1O)OC)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H19N3O2/c1-3-5-15-10-16(11-17(24-2)18(15)23)19-21-8-9-22(19)13-14-6-4-7-20-12-14/h3-4,6-12,23H,1,5,13H2,2H3
• InChIKey: MDUYQKDCIXLJEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-(prop-2-en-1-yl)-4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]phenol
• IUPAC传统名: 2-methoxy-6-(prop-2-en-1-yl)-4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]phenol
• 别名: 2-allyl-6-methoxy-4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.44532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4992266
• LogD (pH = 7.4): 3.2201908
• Log P: 3.247357
• 摩尔折射率: 104.1982 cm^3
• 极化性: 36.27225 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: 2.39
• LOG S: -2.29
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 6