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

• ChemBase编号: 578642
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1)c1c(nccc1)O
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1cccnc1O)c1cccnc1
• InChI: InChI=1S/C20H17N3O4/c24-17-10-14(13-3-1-5-21-11-13)9-15-12-23(7-8-27-18(15)17)20(26)16-4-2-6-22-19(16)25/h1-6,9-11,24H,7-8,12H2,(H,22,25)
• InChIKey: KOUPSWJFTXFAHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.458788
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4562862
• LogD (pH = 7.4): 2.511158
• Log P: 2.5157225
• 摩尔折射率: 99.1343 cm^3
• 极化性: 38.587902 Å^3
• 极化表面积: 95.78 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: 2
• Log P: -0.46
• LOG S: -2.77
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 2