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

• ChemBase编号: 852316
• 分子式: C21H16ClN3O2
• 平均质量: 377.82364
• 单一同位素质量: 377.09310445
• SMILES: N1(c2c(C#N)cccn2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: N#Cc1cccnc1N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H16ClN3O2/c22-18-5-1-3-14(10-18)16-9-17-13-25(7-8-27-20(17)19(26)11-16)21-15(12-23)4-2-6-24-21/h1-6,9-11,26H,7-8,13H2
• InChIKey: GEZFOLZVAIEXTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.640757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6563296
• LogD (pH = 7.4): 4.654672
• Log P: 4.6571527
• 摩尔折射率: 105.3935 cm^3
• 极化性: 40.872837 Å^3
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.3
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 2