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

• ChemBase编号: 343485
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: C(=O)(c1ncccc1O)N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ncccc1O)c1ccccc1C
• InChI: InChI=1S/C22H20N2O4/c1-14-5-2-3-6-17(14)15-11-16-13-24(9-10-28-21(16)19(26)12-15)22(27)20-18(25)7-4-8-23-20/h2-8,11-12,25-26H,9-10,13H2,1H3
• InChIKey: CHTNCWXPYQXCIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.513885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0340695
• LogD (pH = 7.4): 3.7966585
• Log P: 4.038209
• 摩尔折射率: 105.6469 cm^3
• 极化性: 41.246536 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: 2.86
• LOG S: -4.39
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 2