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

• ChemBase编号: 369949
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)C2CCOCC2)Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C)C1CCOCC1
• InChI: InChI=1S/C21H25N3O4/c1-13-11-22-14(2)19(23-13)16-9-17-12-24(5-8-28-20(17)18(25)10-16)21(26)15-3-6-27-7-4-15/h9-11,15,25H,3-8,12H2,1-2H3
• InChIKey: CVHRPUNNYSHGCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.407005
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7901679
• LogD (pH = 7.4): 0.78602993
• Log P: 0.7902523
• 摩尔折射率: 103.7311 cm^3
• 极化性: 41.311207 Å^3
• 极化表面积: 84.78 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: 0.85
• LOG S: -2.72
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 2