2-phenyl-1-[5-(pyrrolidine-1-carbonyl)furan-2-yl]-1H-imidazole

• ChemBase编号: 319711
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: n1(c2oc(C(=O)N3CCCC3)cc2)c(ncc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(o1)n1ccnc1c1ccccc1)N1CCCC1
• InChI: InChI=1S/C18H17N3O2/c22-18(20-11-4-5-12-20)15-8-9-16(23-15)21-13-10-19-17(21)14-6-2-1-3-7-14/h1-3,6-10,13H,4-5,11-12H2
• InChIKey: SIJHAOHYKDAOKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-[5-(pyrrolidine-1-carbonyl)furan-2-yl]-1H-imidazole
• IUPAC传统名: 2-phenyl-1-[5-(pyrrolidine-1-carbonyl)furan-2-yl]imidazole
• 别名: 2-phenyl-1-[5-(pyrrolidin-1-ylcarbonyl)-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): 2.2721865
• LogD (pH = 7.4): 2.607209
• Log P: 2.6145082
• 摩尔折射率: 107.165 cm^3
• 极化性: 33.354546 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.43
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3