7-(5-chloropyridin-2-yl)-4-(6-methylpyridine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 431110
• 分子式: C21H18ClN3O3
• 平均质量: 395.83892
• 单一同位素质量: 395.10366913
• SMILES: N1(C(=O)c2cnc(cc2)C)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C21H18ClN3O3/c1-13-2-3-14(10-23-13)21(27)25-6-7-28-20-16(12-25)8-15(9-19(20)26)18-5-4-17(22)11-24-18/h2-5,8-11,26H,6-7,12H2,1H3
• InChIKey: LFADWSMNRVNITG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-(6-methylpyridine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-(6-methylpyridine-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-[(6-methylpyridin-3-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.454181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6670396
• LogD (pH = 7.4): 2.691928
• Log P: 2.6960955
• 摩尔折射率: 105.8642 cm^3
• 极化性: 41.62441 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.28
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2