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

• ChemBase编号: 441091
• 分子式: C21H24ClNO3
• 平均质量: 373.87316
• 单一同位素质量: 373.14447131
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CCC(C)C)C1
• Canonical SMILES: CC(CCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C21H24ClNO3/c1-14(2)6-7-20(25)23-8-9-26-21-17(13-23)10-16(12-19(21)24)15-4-3-5-18(22)11-15/h3-5,10-12,14,24H,6-9,13H2,1-2H3
• InChIKey: KFUIQGCLJWHSPU-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]-4-methylpentan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-methylpentan-1-one
• 别名: 7-(3-chlorophenyl)-4-(4-methylpentanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6367064
• LogD (pH = 7.4): 4.6342664
• Log P: 4.636738
• 摩尔折射率: 103.6655 cm^3
• 极化性: 41.462563 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 4.43
• LOG S: -5.71
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4