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

• ChemBase编号: 601245
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N1C(c2onc(c2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(c1)C)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C19H20N4O3/c1-12-10-17(26-21-12)16-8-5-9-22(16)18(24)11-23-15-7-4-3-6-14(15)20-13(2)19(23)25/h3-4,6-7,10,16H,5,8-9,11H2,1-2H3
• InChIKey: GIZHABFBLHVROL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1659775
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.81734836
• LogD (pH = 7.4): 0.81736827
• Log P: 0.8173685
• 摩尔折射率: 97.5055 cm^3
• 极化性: 35.931217 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: 0.51
• LOG S: -2.21
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 3