3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 425768
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C18H19N5O2S/c1-12-19-13(11-26-12)10-22-6-8-23(9-7-22)18(25)16-17(24)21-15-5-3-2-4-14(15)20-16/h2-5,11H,6-10H2,1H3,(H,21,24)
• InChIKey: QRCARFDPGSODKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1H-quinoxalin-2-one
• 别名: 3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}carbonyl)quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.998597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0432447
• LogD (pH = 7.4): 1.2601715
• Log P: 1.2638811
• 摩尔折射率: 102.1547 cm^3
• 极化性: 37.410744 Å^3
• 极化表面积: 77.9 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.37
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3