6-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 754332
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(c2nc(C(=O)N)cnc2)C1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1cncc(n1)C(=O)N)c1ccccc1C
• InChI: InChI=1S/C21H20N4O3/c1-13-4-2-3-5-16(13)14-8-15-12-25(6-7-28-20(15)18(26)9-14)19-11-23-10-17(24-19)21(22)27/h2-5,8-11,26H,6-7,12H2,1H3,(H2,22,27)
• InChIKey: ITKBQCGEYCBQEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrazine-2-carboxamide
• 别名: 6-[9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.644261
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7292197
• LogD (pH = 7.4): 2.7268019
• Log P: 2.7292514
• 摩尔折射率: 106.4578 cm^3
• 极化性: 40.886547 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.47
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 3