6-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 647837
• 分子式: C20H15ClN4O2
• 平均质量: 378.8117
• 单一同位素质量: 378.08835342
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(c2ncc(C#N)cc2)C1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C20H15ClN4O2/c21-16-2-3-17(23-11-16)14-7-15-12-25(5-6-27-20(15)18(26)8-14)19-4-1-13(9-22)10-24-19/h1-4,7-8,10-11,26H,5-6,12H2
• InChIKey: DZMOEPZGZRDUCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyridine-3-carbonitrile
• 别名: 6-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.454334
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.824429
• LogD (pH = 7.4): 3.8215315
• Log P: 3.8253305
• 摩尔折射率: 102.8646 cm^3
• 极化性: 39.99325 Å^3
• 极化表面积: 82.27 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: 2.76
• LOG S: -4.58
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 2