1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-4-(thiophene-2-carbonyl)piperazine

• ChemBase编号: 652009
• 分子式: C22H24N2O3S
• 平均质量: 396.50256
• 单一同位素质量: 396.15076364
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C22H24N2O3S/c1-3-5-16-7-8-18-17(14-16)15(2)20(27-18)22(26)24-11-9-23(10-12-24)21(25)19-6-4-13-28-19/h4,6-8,13-14H,3,5,9-12H2,1-2H3
• InChIKey: LVAQTAQETUAWCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-4-(thiophene-2-carbonyl)piperazine
• IUPAC传统名: 1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-4-(thiophene-2-carbonyl)piperazine
• 别名: 1-[(3-methyl-5-propyl-1-benzofuran-2-yl)carbonyl]-4-(2-thienylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.107413
• LogD (pH = 7.4): 4.107413
• Log P: 4.107413
• 摩尔折射率: 110.8145 cm^3
• 极化性: 42.48995 Å^3
• 极化表面积: 53.76 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: 4.33
• LOG S: -5.62
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2