4-(3-fluoropyridin-2-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 667443
• 分子式: C19H16FN3O2
• 平均质量: 337.3476432
• 单一同位素质量: 337.12265499
• SMILES: N1(c2ncccc2F)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ncccc1F)c1cccnc1
• InChI: InChI=1S/C19H16FN3O2/c20-16-4-2-6-22-19(16)23-7-8-25-18-15(12-23)9-14(10-17(18)24)13-3-1-5-21-11-13/h1-6,9-11,24H,7-8,12H2
• InChIKey: SLWOSAMSCDJHLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0479875
• LogD (pH = 7.4): 3.118335
• Log P: 3.1220412
• 摩尔折射率: 92.9266 cm^3
• 极化性: 35.933357 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.48
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2