N-(5-acetyl-2-ethoxyphenyl)-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 444541
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: C(=O)(N1CCN(c2c(=O)[nH]ccn2)CC1)Nc1cc(C(=O)C)ccc1OCC
• Canonical SMILES: CCOc1ccc(cc1NC(=O)N1CCN(CC1)c1ncc[nH]c1=O)C(=O)C
• InChI: InChI=1S/C19H23N5O4/c1-3-28-16-5-4-14(13(2)25)12-15(16)22-19(27)24-10-8-23(9-11-24)17-18(26)21-7-6-20-17/h4-7,12H,3,8-11H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: HSXRMIYZZQSPOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-acetyl-2-ethoxyphenyl)-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(5-acetyl-2-ethoxyphenyl)-4-(3-oxo-4H-pyrazin-2-yl)piperazine-1-carboxamide
• 别名: N-(5-acetyl-2-ethoxyphenyl)-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.16
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: -0.19

JChem

• 摩尔折射率: 104.6012 cm^3
• 极化性: 38.771202 Å^3
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.438711
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.10412468
• LogD (pH = 7.4): 0.10400983
• Log P: 0.10436597