2,5-dimethyl-3-[4-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]pyrazine

• ChemBase编号: 621368
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2C)C)C
• InChI: InChI=1S/C22H26N4O2/c1-13-6-7-18-16(4)20(28-19(18)15(13)3)22(27)26-10-8-25(9-11-26)21-17(5)23-12-14(2)24-21/h6-7,12H,8-11H2,1-5H3
• InChIKey: ZWSMZMNNQKPDML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-[4-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]pyrazine
• IUPAC传统名: 2,5-dimethyl-3-[4-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]pyrazine
• 别名: 2,5-dimethyl-3-{4-[(3,6,7-trimethyl-1-benzofuran-2-yl)carbonyl]-1-piperazinyl}pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0501552
• LogD (pH = 7.4): 3.0507126
• Log P: 3.0507197
• 摩尔折射率: 110.5033 cm^3
• 极化性: 41.94509 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -6.08
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2