4-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 401233
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1ccc(o1)Cn1cncc1)C
• InChI: InChI=1S/C18H24N4O3/c1-13(2)10-21-8-9-22(14(3)17(21)23)18(24)16-5-4-15(25-16)11-20-7-6-19-12-20/h4-7,12-14H,8-11H2,1-3H3
• InChIKey: XFDFPIZYLLHUIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.623016
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3149246
• LogD (pH = 7.4): 0.7795095
• Log P: 0.84110045
• 摩尔折射率: 93.6316 cm^3
• 极化性: 35.304623 Å^3
• 极化表面积: 71.58 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: 0.49
• LOG S: -2.13
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 5