7-(3,6-dimethylpyrazin-2-yl)-4-[(3-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 589800
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)Cc1ncccc1C
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)Cc1ncccc1C)C
• InChI: InChI=1S/C22H24N4O2/c1-14-5-4-6-23-19(14)13-26-7-8-28-22-18(12-26)9-17(10-20(22)27)21-16(3)24-11-15(2)25-21/h4-6,9-11,27H,7-8,12-13H2,1-3H3
• InChIKey: TXWZKINVWKIGDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.40865
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5797694
• LogD (pH = 7.4): 2.2203379
• Log P: 2.2440462
• 摩尔折射率: 107.6839 cm^3
• 极化性: 42.926975 Å^3
• 极化表面积: 71.37 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: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -0.99
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 3