3-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 554605
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C15H18N4O3/c1-18-6-7-19(8-10(18)9-20)15(22)13-14(21)17-12-5-3-2-4-11(12)16-13/h2-5,10,20H,6-9H2,1H3,(H,17,21)
• InChIKey: UWECAJAAEXAZLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]-1H-quinoxalin-2-one
• 别名: 3-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]carbonyl}quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.998578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2493402
• LogD (pH = 7.4): -0.046783835
• Log P: 0.04574357
• 摩尔折射率: 84.3777 cm^3
• 极化性: 30.742302 Å^3
• 极化表面积: 85.24 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: 5
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.5
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2