4-[3-(5-methylfuran-2-yl)butyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 663079
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)CCC(c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCOc2c(C1)cc(cc2O)c1cccnc1)C
• InChI: InChI=1S/C23H26N2O3/c1-16(22-6-5-17(2)28-22)7-9-25-10-11-27-23-20(15-25)12-19(13-21(23)26)18-4-3-8-24-14-18/h3-6,8,12-14,16,26H,7,9-11,15H2,1-2H3
• InChIKey: DVQPZCCFOIOIHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(5-methylfuran-2-yl)butyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[3-(5-methylfuran-2-yl)butyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[3-(5-methyl-2-furyl)butyl]-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.611256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3807007
• LogD (pH = 7.4): 3.1319697
• Log P: 3.5171392
• 摩尔折射率: 110.1899 cm^3
• 极化性: 43.503246 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.39
• LOG S: -4.8
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5