1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(thian-4-yl)piperazine

• ChemBase编号: 571749
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H26N2O2S/c1-14-3-4-17-15(2)19(24-18(17)13-14)20(23)22-9-7-21(8-10-22)16-5-11-25-12-6-16/h3-4,13,16H,5-12H2,1-2H3
• InChIKey: FQDBDWNNFADLEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(thian-4-yl)piperazine
• 别名: 1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1528469
• LogD (pH = 7.4): 2.76054
• Log P: 3.0769854
• 摩尔折射率: 104.234 cm^3
• 极化性: 40.783134 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.9
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2