1-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propane-1,2-dione

• ChemBase编号: 697574
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: N1(C(=O)C(=O)C)Cc2c(c(cc(c2)c2ccc(cc2)C)O)OCC1
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)C(=O)C
• InChI: InChI=1S/C19H19NO4/c1-12-3-5-14(6-4-12)15-9-16-11-20(19(23)13(2)21)7-8-24-18(16)17(22)10-15/h3-6,9-10,22H,7-8,11H2,1-2H3
• InChIKey: UNILPVFNAHTWIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propane-1,2-dione
• IUPAC传统名: 1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-dione
• 别名: 1-[9-hydroxy-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-oxoacetone

理论计算性质

JChem

• Acid pKa: 9.650695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9586112
• LogD (pH = 7.4): 2.956227
• Log P: 2.9586418
• 摩尔折射率: 90.8704 cm^3
• 极化性: 35.909683 Å^3
• 极化表面积: 66.84 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: 1.27
• LOG S: -2.66
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2