1-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(methylamino)ethan-1-one

• ChemBase编号: 820048
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(C1)C(=O)CNC
• Canonical SMILES: CNCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H18ClN3O3/c1-19-9-16(23)21-4-5-24-17-12(10-21)6-11(7-15(17)22)14-3-2-13(18)8-20-14/h2-3,6-8,19,22H,4-5,9-10H2,1H3
• InChIKey: OCASKTMSWXHVBM-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]-2-(methylamino)ethan-1-one
• IUPAC传统名: 1-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone
• 别名: 7-(5-chloropyridin-2-yl)-4-(N-methylglycyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.543733
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5358044
• LogD (pH = 7.4): 0.01682596
• Log P: 1.0972236
• 摩尔折射率: 90.8934 cm^3
• 极化性: 36.591427 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.54
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3