1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-2-methyl-4-(2-methylphenyl)piperazine

• ChemBase编号: 579596
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1ccc(o1)Cn1cncc1)c1ccccc1C
• InChI: InChI=1S/C21H24N4O2/c1-16-5-3-4-6-19(16)24-11-12-25(17(2)13-24)21(26)20-8-7-18(27-20)14-23-10-9-22-15-23/h3-10,15,17H,11-14H2,1-2H3
• InChIKey: DTBGWZFHCFUHER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2147744
• LogD (pH = 7.4): 2.687703
• Log P: 2.7494013
• 摩尔折射率: 105.6709 cm^3
• 极化性: 39.184143 Å^3
• 极化表面积: 54.51 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: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.39
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4