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

• ChemBase编号: 580092
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CCC(=O)N(C)C
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)CCC(=O)N(C)C
• InChI: InChI=1S/C19H22ClN3O3/c1-22(2)18(25)5-6-23-7-8-26-19-14(12-23)9-13(10-17(19)24)16-4-3-15(20)11-21-16/h3-4,9-11,24H,5-8,12H2,1-2H3
• InChIKey: BKFQHQHTBDIQLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.462974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.040876072
• LogD (pH = 7.4): 1.683892
• Log P: 1.9148668
• 摩尔折射率: 100.8875 cm^3
• 极化性: 40.27041 Å^3
• 极化表面积: 65.9 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: 1.27
• LOG S: -3.02
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4