2-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

• ChemBase编号: 464844
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)O)OCCN(C2)CC(=O)Nc1noc(c1)C
• Canonical SMILES: O=C(Nc1noc(c1)C)CN1CCOc2c(C1)cc(cc2O)c1ccc(cc1)C
• InChI: InChI=1S/C22H23N3O4/c1-14-3-5-16(6-4-14)17-10-18-12-25(7-8-28-22(18)19(26)11-17)13-21(27)23-20-9-15(2)29-24-20/h3-6,9-11,26H,7-8,12-13H2,1-2H3,(H,23,24,27)
• InChIKey: YFRAOZNEDMWEAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• IUPAC传统名: 2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• 别名: 2-[9-hydroxy-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-(5-methylisoxazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.635342
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3491807
• LogD (pH = 7.4): 3.508368
• Log P: 3.5133772
• 摩尔折射率: 112.5203 cm^3
• 极化性: 42.85329 Å^3
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.31
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 4