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

• ChemBase编号: 445658
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)N1CCN(c2nccnc2)CC1
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H19ClN4O2/c1-12-9-14-13(2)17(26-18(14)15(20)10-12)19(25)24-7-5-23(6-8-24)16-11-21-3-4-22-16/h3-4,9-11H,5-8H2,1-2H3
• InChIKey: QFGKOULITGJLHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]pyrazine
• IUPAC传统名: 2-[4-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]pyrazine
• 别名: 2-{4-[(7-chloro-3,5-dimethyl-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): 2.878495
• LogD (pH = 7.4): 2.8786013
• Log P: 2.8786027
• 摩尔折射率: 101.0839 cm^3
• 极化性: 38.560173 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: 2.56
• LOG S: -5.02
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2