4-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 654924
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C20H20N4O3/c1-15-2-4-16(5-3-15)24-11-10-23(13-19(24)25)20(26)18-7-6-17(27-18)12-22-9-8-21-14-22/h2-9,14H,10-13H2,1H3
• InChIKey: WVOILHWHFCLIGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.292581
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.673237
• LogD (pH = 7.4): 1.1378218
• Log P: 1.199413
• 摩尔折射率: 100.2123 cm^3
• 极化性: 37.42535 Å^3
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.57
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 4