N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-4-(quinoxalin-2-yl)morpholine-2-carboxamide

• ChemBase编号: 376150
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(n(cnn1)CCC)CNC(=O)C1CN(c2nc3c(nc2)cccc3)CCO1
• Canonical SMILES: CCCn1cnnc1CNC(=O)C1OCCN(C1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C19H23N7O2/c1-2-7-26-13-22-24-18(26)11-21-19(27)16-12-25(8-9-28-16)17-10-20-14-5-3-4-6-15(14)23-17/h3-6,10,13,16H,2,7-9,11-12H2,1H3,(H,21,27)
• InChIKey: YOQUDQMBTVANCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-4-(quinoxalin-2-yl)morpholine-2-carboxamide
• IUPAC传统名: N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-4-(quinoxalin-2-yl)morpholine-2-carboxamide
• 别名: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-4-(2-quinoxalinyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.4535885
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.71055895
• LogD (pH = 7.4): 0.71146166
• Log P: 0.7114767
• 摩尔折射率: 105.0957 cm^3
• 极化性: 40.39115 Å^3
• 极化表面积: 98.06 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: -0.45
• LOG S: -2.91
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6