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

• ChemBase编号: 402442
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(c(N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H18N4O3/c1-27-21-17(11-22)18(4-6-24-21)25-7-8-28-20-16(13-25)9-15(10-19(20)26)14-3-2-5-23-12-14/h2-6,9-10,12,26H,7-8,13H2,1H3
• InChIKey: HHEMCDRIBDDMKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601578
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6165466
• LogD (pH = 7.4): 2.674224
• Log P: 2.6777642
• 摩尔折射率: 104.895 cm^3
• 极化性: 40.634266 Å^3
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.38
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 3