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

• ChemBase编号: 787979
• 分子式: C21H24ClNO4
• 平均质量: 389.87256
• 单一同位素质量: 389.13938593
• SMILES: N1(C(=O)C(CC(C)C)O)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: CC(CC(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)O)C
• InChI: InChI=1S/C21H24ClNO4/c1-13(2)8-19(25)21(26)23-6-7-27-20-16(12-23)9-15(11-18(20)24)14-4-3-5-17(22)10-14/h3-5,9-11,13,19,24-25H,6-8,12H2,1-2H3
• InChIKey: HRKUCYHRPNPJCY-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-hydroxy-4-methylpentan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-hydroxy-4-methylpentan-1-one
• 别名: 7-(3-chlorophenyl)-4-(2-hydroxy-4-methylpentanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640499
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7656405
• LogD (pH = 7.4): 3.7631998
• Log P: 3.7656717
• 摩尔折射率: 105.1577 cm^3
• 极化性: 42.0819 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 3.5
• LOG S: -5.03
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4