1-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(2-methoxyethoxy)ethan-1-one

• ChemBase编号: 323055
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: c12c(c(cc(c2)c2ccc(cc2)C)O)OCCN(C1)C(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cc1)C
• InChI: InChI=1S/C21H25NO5/c1-15-3-5-16(6-4-15)17-11-18-13-22(20(24)14-26-10-9-25-2)7-8-27-21(18)19(23)12-17/h3-6,11-12,23H,7-10,13-14H2,1-2H3
• InChIKey: FDJPYEOSAUNLQP-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]-2-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methoxyethoxy)ethanone
• 别名: 4-[(2-methoxyethoxy)acetyl]-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.650728
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4482946
• LogD (pH = 7.4): 2.4459105
• Log P: 2.4483252
• 摩尔折射率: 103.0213 cm^3
• 极化性: 40.904087 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.8
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6