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

• ChemBase编号: 677547
• 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)cc(nc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(o1)n1cnc(c1)c1ccccc1)N1CCCC1
• InChI: InChI=1S/C18H17N3O2/c22-18(20-10-4-5-11-20)16-8-9-17(23-16)21-12-15(19-13-21)14-6-2-1-3-7-14/h1-3,6-9,12-13H,4-5,10-11H2
• InChIKey: SZZKPDVGBFUIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[5-(pyrrolidine-1-carbonyl)furan-2-yl]-1H-imidazole
• IUPAC传统名: 4-phenyl-1-[5-(pyrrolidine-1-carbonyl)furan-2-yl]imidazole
• 别名: 4-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): 2.461005
• LogD (pH = 7.4): 2.6202419
• Log P: 2.6228135
• 摩尔折射率: 96.8276 cm^3
• 极化性: 34.03985 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