3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 409419
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(cc(o1)CN(C(=O)CCc1nc2c(nc1O)cccc2)C)C(C)C
• Canonical SMILES: O=C(N(Cc1onc(c1)C(C)C)C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H22N4O3/c1-12(2)17-10-13(26-22-17)11-23(3)18(24)9-8-16-19(25)21-15-7-5-4-6-14(15)20-16/h4-7,10,12H,8-9,11H2,1-3H3,(H,21,25)
• InChIKey: VQDYGTGAPUDQOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-N-methylpropanamide
• 别名: 3-(3-hydroxyquinoxalin-2-yl)-N-[(3-isopropylisoxazol-5-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.039274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5705078
• LogD (pH = 7.4): 2.5704265
• Log P: 2.570525
• 摩尔折射率: 96.5702 cm^3
• 极化性: 38.096184 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.45
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6