1-{2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 372430
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(CC(=O)N2C(c3nc(no3)C)CCCC2)c(=O)cnc2c1cccc2
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C18H19N5O3/c1-12-20-18(26-21-12)15-8-4-5-9-22(15)17(25)11-23-14-7-3-2-6-13(14)19-10-16(23)24/h2-3,6-7,10,15H,4-5,8-9,11H2,1H3
• InChIKey: CIOPYCOMFZQXTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-{2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}quinoxalin-2-one
• 别名: 1-{2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.1498
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3957756
• LogD (pH = 7.4): 1.3957851
• Log P: 1.3957852
• 摩尔折射率: 96.3484 cm^3
• 极化性: 35.09318 Å^3
• 极化表面积: 91.9 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: 6
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.4
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 3