3-[4-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 450667
• 分子式: C21H28N2O4S
• 平均质量: 404.52302
• 单一同位素质量: 404.17697839
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N1CCN(C2CS(=O)(=O)CC2)CC1
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C21H28N2O4S/c1-3-4-16-5-6-19-18(13-16)15(2)20(27-19)21(24)23-10-8-22(9-11-23)17-7-12-28(25,26)14-17/h5-6,13,17H,3-4,7-12,14H2,1-2H3
• InChIKey: QLKLREPLZQBOIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[4-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-4-[(3-methyl-5-propyl-1-benzofuran-2-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8166741
• LogD (pH = 7.4): 1.8924886
• Log P: 1.8935461
• 摩尔折射率: 109.5339 cm^3
• 极化性: 43.733536 Å^3
• 极化表面积: 70.83 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: 2.26
• LOG S: -3.08
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 2