3-(3-methoxyquinoxalin-2-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}propanamide

• ChemBase编号: 346557
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CCc1nc2c(nc1OC)cccc2)C
• Canonical SMILES: COc1nc2ccccc2nc1CCC(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C19H24N6O2/c1-13(2)25-12-20-23-17(25)11-24(3)18(26)10-9-16-19(27-4)22-15-8-6-5-7-14(15)21-16/h5-8,12-13H,9-11H2,1-4H3
• InChIKey: HPNHJFHXMDKUAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyquinoxalin-2-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}propanamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxyquinoxalin-2-yl)-N-methylpropanamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-3-(3-methoxy-2-quinoxalinyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0481666
• LogD (pH = 7.4): 1.0482825
• Log P: 1.048284
• 摩尔折射率: 102.5022 cm^3
• 极化性: 39.96217 Å^3
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.29
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 7