3-[4-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 559987
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)N1CCN(C2CS(=O)(=O)CC2)CC1
• Canonical SMILES: O=C(c1oc2c(c1C)ccc(c2C)C)N1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H26N2O4S/c1-13-4-5-17-15(3)19(26-18(17)14(13)2)20(23)22-9-7-21(8-10-22)16-6-11-27(24,25)12-16/h4-5,16H,6-12H2,1-3H3
• InChIKey: CPBHMTASRIDMNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[4-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-4-[(3,6,7-trimethyl-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): 1.4385811
• LogD (pH = 7.4): 1.5167369
• Log P: 1.5178301
• 摩尔折射率: 105.3731 cm^3
• 极化性: 41.81851 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: 1.65
• LOG S: -2.56
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 2