2-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]benzonitrile

• ChemBase编号: 714754
• 分子式: C22H17N3O3
• 平均质量: 371.38868
• 单一同位素质量: 371.12699142
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C22H17N3O3/c23-12-15-4-1-2-6-19(15)22(27)25-8-9-28-21-18(14-25)10-17(11-20(21)26)16-5-3-7-24-13-16/h1-7,10-11,13,26H,8-9,14H2
• InChIKey: XHULYHUXPAEQBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.60128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5891943
• LogD (pH = 7.4): 2.6450796
• Log P: 2.648599
• 摩尔折射率: 104.7184 cm^3
• 极化性: 40.70615 Å^3
• 极化表面积: 86.45 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.63
• 极化表面积: 86.45 Å^2
• 可自由旋转的化学键: 2