3-methyl-1-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 314770
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N1C(c2noc(c2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C20H22N4O3/c1-13-11-16(22-27-13)18-9-5-6-10-23(18)19(25)12-24-17-8-4-3-7-15(17)21-14(2)20(24)26/h3-4,7-8,11,18H,5-6,9-10,12H2,1-2H3
• InChIKey: AVJGJVNDIZVKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-methyl-1-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}quinoxalin-2-one
• 别名: 3-methyl-1-{2-[2-(5-methylisoxazol-3-yl)piperidin-1-yl]-2-oxoethyl}quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.170819
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6437713
• LogD (pH = 7.4): 1.6437881
• Log P: 1.6437883
• 摩尔折射率: 102.3401 cm^3
• 极化性: 37.767662 Å^3
• 极化表面积: 79.01 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: 0
• Log P: 1.07
• LOG S: -2.79
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 3