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

• ChemBase编号: 676131
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: c1(N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C
• InChI: InChI=1S/C23H21N3O2/c1-15-5-3-4-6-20(15)18-11-19-14-26(9-10-28-22(19)21(27)12-18)23-17(13-24)8-7-16(2)25-23/h3-8,11-12,27H,9-10,14H2,1-2H3
• InChIKey: AZDAHDYPXGVNOD-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]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.644386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6937246
• LogD (pH = 7.4): 4.695397
• Log P: 4.6978993
• 摩尔折射率: 110.2214 cm^3
• 极化性: 42.56321 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: 3.96
• LOG S: -5.55
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 2