7-(3,6-dimethylpyrazin-2-yl)-4-(2-hydroxypyridine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 554650
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: C(=O)(N1Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1)c1c(nccc1)O
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cccnc1O)C
• InChI: InChI=1S/C21H20N4O4/c1-12-10-23-13(2)18(24-12)14-8-15-11-25(6-7-29-19(15)17(26)9-14)21(28)16-4-3-5-22-20(16)27/h3-5,8-10,26H,6-7,11H2,1-2H3,(H,22,27)
• InChIKey: BGCORJNOMQPTTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-4-(2-hydroxypyridine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-4-(2-hydroxypyridine-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3,6-dimethylpyrazin-2-yl)-4-[(2-hydroxypyridin-3-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.31067
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.946525
• LogD (pH = 7.4): 1.9413729
• Log P: 1.9466407
• 摩尔折射率: 105.7884 cm^3
• 极化性: 41.23586 Å^3
• 极化表面积: 108.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.4
• LOG S: -3.03
• 极化表面积: 108.67 Å^2
• 可自由旋转的化学键: 2