1-(5-methoxyfuran-2-carbonyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 379252
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(C(=O)N2CCN(Cc3n(ccn3)C)CC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C15H20N4O3/c1-17-6-5-16-13(17)11-18-7-9-19(10-8-18)15(20)12-3-4-14(21-2)22-12/h3-6H,7-11H2,1-2H3
• InChIKey: UDKKZHIGADADCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxyfuran-2-carbonyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-(5-methoxyfuran-2-carbonyl)-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-(5-methoxy-2-furoyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5687735
• LogD (pH = 7.4): -0.0062153367
• Log P: 0.01306982
• 摩尔折射率: 80.8784 cm^3
• 极化性: 30.781637 Å^3
• 极化表面积: 63.74 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: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.42
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 4