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

• ChemBase编号: 490120
• 分子式: C20H21ClN2O4
• 平均质量: 388.84474
• 单一同位素质量: 388.11898484
• SMILES: N1(C(=O)C(=O)CC(C)C)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C20H21ClN2O4/c1-12(2)7-18(25)20(26)23-5-6-27-19-14(11-23)8-13(9-17(19)24)16-4-3-15(21)10-22-16/h3-4,8-10,12,24H,5-7,11H2,1-2H3
• InChIKey: LQXQOZZXDVEVLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.649061
• LogD (pH = 7.4): 3.6457713
• Log P: 3.6495667
• 摩尔折射率: 101.8816 cm^3
• 极化性: 40.668663 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.48
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4