3-{4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one

• ChemBase编号: 559405
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CCN(c2c(=O)[nH]ccn2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C19H22N4O2/c1-13-3-4-16-15(11-13)14(2)17(25-16)12-22-7-9-23(10-8-22)18-19(24)21-6-5-20-18/h3-6,11H,7-10,12H2,1-2H3,(H,21,24)
• InChIKey: BMXCQXSRHXXJLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-{4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperazin-1-yl}-1H-pyrazin-2-one
• 别名: 3-{4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperazin-1-yl}pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.463874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3993128
• LogD (pH = 7.4): 1.3617673
• Log P: 2.043429
• 摩尔折射率: 96.9972 cm^3
• 极化性: 37.70138 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.02
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3