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

• ChemBase编号: 543212
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c2oc(cc2)CO)c(ncn1CCN1CCOCC1)c1ccccc1
• Canonical SMILES: OCc1ccc(o1)c1n(CCN2CCOCC2)cnc1c1ccccc1
• InChI: InChI=1S/C20H23N3O3/c24-14-17-6-7-18(26-17)20-19(16-4-2-1-3-5-16)21-15-23(20)9-8-22-10-12-25-13-11-22/h1-7,15,24H,8-14H2
• InChIKey: OHVHFWKFIUCLPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.74382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.114716776
• LogD (pH = 7.4): 1.5325751
• Log P: 1.6917961
• 摩尔折射率: 99.8653 cm^3
• 极化性: 40.847054 Å^3
• 极化表面积: 63.66 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: 1.9
• LOG S: -2.39
• 极化表面积: 63.66 Å^2
• 可自由旋转的化学键: 6