3-(3-hydroxyquinoxalin-2-yl)-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}propanamide

• ChemBase编号: 399603
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(n(cnn1)CCOC)C(NC(=O)CCc1nc2c(nc1O)cccc2)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)CCc1nc2ccccc2nc1O)C
• InChI: InChI=1S/C18H22N6O3/c1-12(17-23-19-11-24(17)9-10-27-2)20-16(25)8-7-15-18(26)22-14-6-4-3-5-13(14)21-15/h3-6,11-12H,7-10H2,1-2H3,(H,20,25)(H,22,26)
• InChIKey: XSQMRKRPVJYNGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.030169
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.42699733
• LogD (pH = 7.4): 0.4270179
• Log P: 0.42711964
• 摩尔折射率: 99.4932 cm^3
• 极化性: 38.757885 Å^3
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.26
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 8