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

• ChemBase编号: 388276
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)C2OCCCC2)Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C)C1CCCCO1
• InChI: InChI=1S/C21H25N3O4/c1-13-11-22-14(2)19(23-13)15-9-16-12-24(6-8-28-20(16)17(25)10-15)21(26)18-5-3-4-7-27-18/h9-11,18,25H,3-8,12H2,1-2H3
• InChIKey: JTHFYGYMHJWVJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4070015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2573633
• LogD (pH = 7.4): 1.253225
• Log P: 1.2574475
• 摩尔折射率: 103.3211 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: 0.99
• LOG S: -2.84
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 2