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

• ChemBase编号: 628981
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C(=O)CC(C(=O)C)C)C1
• Canonical SMILES: CC(=O)C(CC(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C
• InChI: InChI=1S/C22H25NO4/c1-14-6-4-5-7-19(14)17-11-18-13-23(21(26)10-15(2)16(3)24)8-9-27-22(18)20(25)12-17/h4-7,11-12,15,25H,8-10,13H2,1-3H3
• InChIKey: GRUHQLNYGIKTAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3668656
• LogD (pH = 7.4): 3.364446
• Log P: 3.3668966
• 摩尔折射率: 104.5433 cm^3
• 极化性: 41.439854 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.15
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4