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

• ChemBase编号: 521468
• 分子式: C20H22ClNO5
• 平均质量: 391.84538
• 单一同位素质量: 391.11865049
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C1)C(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H22ClNO5/c1-25-7-8-26-13-19(24)22-5-6-27-20-16(12-22)9-15(11-18(20)23)14-3-2-4-17(21)10-14/h2-4,9-11,23H,5-8,12-13H2,1H3
• InChIKey: UGABMXTUUPGXQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methoxyethoxy)ethanone
• 别名: 7-(3-chlorophenyl)-4-[(2-methoxyethoxy)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.64063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.538917
• LogD (pH = 7.4): 2.5364773
• Log P: 2.5389483
• 摩尔折射率: 102.7849 cm^3
• 极化性: 41.01843 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: 2.33
• LOG S: -4.05
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6