2-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 558609
• 分子式: C22H19N3O2
• 平均质量: 357.40516
• 单一同位素质量: 357.14772686
• SMILES: N1(c2c(C#N)cccn2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: N#Cc1cccnc1N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H19N3O2/c1-15-5-2-3-7-19(15)17-11-18-14-25(9-10-27-21(18)20(26)12-17)22-16(13-23)6-4-8-24-22/h2-8,11-12,26H,9-10,14H2,1H3
• InChIKey: GHCOBGWAYGOCPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyridine-3-carbonitrile
• 别名: 2-[9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.644385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5657067
• LogD (pH = 7.4): 4.5640693
• Log P: 4.5665293
• 摩尔折射率: 105.6299 cm^3
• 极化性: 40.79658 Å^3
• 极化表面积: 69.38 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: 3.5
• LOG S: -5.06
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 2