1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(propan-2-yloxy)propan-1-one

• ChemBase编号: 845745
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(C(=O)C(OC(C)C)C)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: CC(OC(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1)C)C
• InChI: InChI=1S/C20H24N2O4/c1-13(2)26-14(3)20(24)22-7-8-25-19-17(12-22)9-16(10-18(19)23)15-5-4-6-21-11-15/h4-6,9-11,13-14,23H,7-8,12H2,1-3H3
• InChIKey: ZRAURCJDYTXVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(propan-2-yloxy)propan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-isopropoxypropan-1-one
• 别名: 4-(2-isopropoxypropanoyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0469491
• LogD (pH = 7.4): 2.1028347
• Log P: 2.106354
• 摩尔折射率: 98.441 cm^3
• 极化性: 39.395393 Å^3
• 极化表面积: 71.89 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: 1.75
• LOG S: -3.29
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4