1-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(furan-2-yl)ethane-1,2-dione

• ChemBase编号: 837739
• 分子式: C21H19N3O5
• 平均质量: 393.39266
• 单一同位素质量: 393.13247072
• SMILES: C(=O)(C(=O)N1Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1)c1occc1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)C(=O)C(=O)c1ccco1)C
• InChI: InChI=1S/C21H19N3O5/c1-12-10-22-13(2)18(23-12)14-8-15-11-24(5-7-29-20(15)16(25)9-14)21(27)19(26)17-4-3-6-28-17/h3-4,6,8-10,25H,5,7,11H2,1-2H3
• InChIKey: CTWBBYUZPITRBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(furan-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(furan-2-yl)ethane-1,2-dione
• 别名: 2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-(2-furyl)-2-oxoethanone

理论计算性质

JChem

• Acid pKa: 9.406968
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1432422
• LogD (pH = 7.4): 1.1391037
• Log P: 1.1433264
• 摩尔折射率: 102.9833 cm^3
• 极化性: 40.516853 Å^3
• 极化表面积: 105.76 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: 7
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.48
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 3