4-(2-hydroxypyridine-3-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 596948
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1)c1c(nccc1)O
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1cccnc1O)c1ccccc1C
• InChI: InChI=1S/C22H20N2O4/c1-14-5-2-3-6-17(14)15-11-16-13-24(9-10-28-20(16)19(25)12-15)22(27)18-7-4-8-23-21(18)26/h2-8,11-12,25H,9-10,13H2,1H3,(H,23,26)
• InChIKey: GFUKKFIIHBJMNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxypyridine-3-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(2-hydroxypyridine-3-carbonyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(2-hydroxypyridin-3-yl)carbonyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.489289
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.2467537
• LogD (pH = 7.4): 4.2433205
• Log P: 4.246816
• 摩尔折射率: 106.3324 cm^3
• 极化性: 41.24437 Å^3
• 极化表面积: 82.89 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: 2
• Log P: 1.29
• LOG S: -3.05
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 2