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

• ChemBase编号: 553740
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c2)O)OCCN(C1)C1CCOCC1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)C1CCOCC1)C
• InChI: InChI=1S/C20H25N3O3/c1-13-11-21-14(2)19(22-13)15-9-16-12-23(17-3-6-25-7-4-17)5-8-26-20(16)18(24)10-15/h9-11,17,24H,3-8,12H2,1-2H3
• InChIKey: AXASYZVIHLPLCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.425885
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2271491
• LogD (pH = 7.4): 0.5100381
• Log P: 0.9282995
• 摩尔折射率: 99.1847 cm^3
• 极化性: 39.78503 Å^3
• 极化表面积: 67.71 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: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.36
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 2