3-[4-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 399535
• 分子式: C19H23ClN2O4S
• 平均质量: 410.91492
• 单一同位素质量: 410.10670591
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)N1CCN(C2CS(=O)(=O)CC2)CC1
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)N1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H23ClN2O4S/c1-12-9-15-13(2)17(26-18(15)16(20)10-12)19(23)22-6-4-21(5-7-22)14-3-8-27(24,25)11-14/h9-10,14H,3-8,11H2,1-2H3
• InChIKey: SBACFTPLMMEKRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[4-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 1-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-4-(1,1-dioxidotetrahydro-3-thienyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5312322
• LogD (pH = 7.4): 1.6073908
• Log P: 1.6084534
• 摩尔折射率: 105.1367 cm^3
• 极化性: 41.98214 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.87
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 2