(5-{1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1H-imidazol-2-yl}furan-2-yl)methanol

• ChemBase编号: 622872
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1(c(c2oc(cc2)CO)ncc1)CC(N1CCOCC1)c1cnccc1
• Canonical SMILES: OCc1ccc(o1)c1nccn1CC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C19H22N4O3/c24-14-16-3-4-18(26-16)19-21-6-7-23(19)13-17(15-2-1-5-20-12-15)22-8-10-25-11-9-22/h1-7,12,17,24H,8-11,13-14H2
• InChIKey: HRJMTLLDTBPJIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1H-imidazol-2-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]imidazol-2-yl}furan-2-yl)methanol
• 别名: {5-[1-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-1H-imidazol-2-yl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.705733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2529176
• LogD (pH = 7.4): 0.64637005
• Log P: 0.68283194
• 摩尔折射率: 107.3149 cm^3
• 极化性: 37.898037 Å^3
• 极化表面积: 76.55 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: 6
• 质子供体: 1
• Log P: -1.03
• LOG S: 0.45
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 6