1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-2-(5-methylfuran-2-yl)-1H-imidazole

• ChemBase编号: 544859
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: n1(c(c2oc(cc2)C)ncc1)CC(N1CCCC1)c1occc1
• Canonical SMILES: Cc1ccc(o1)c1nccn1CC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C18H21N3O2/c1-14-6-7-17(23-14)18-19-8-11-21(18)13-15(16-5-4-12-22-16)20-9-2-3-10-20/h4-8,11-12,15H,2-3,9-10,13H2,1H3
• InChIKey: VSZOBGNMGKXQRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-2-(5-methylfuran-2-yl)-1H-imidazole
• IUPAC传统名: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-2-(5-methylfuran-2-yl)imidazole
• 别名: 1-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-2-(5-methyl-2-furyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.41840756
• LogD (pH = 7.4): 1.3454795
• Log P: 2.631959
• 摩尔折射率: 98.7855 cm^3
• 极化性: 34.269333 Å^3
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.41
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 5