2-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxo-N-(propan-2-yl)acetamide

• ChemBase编号: 379315
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(C(=O)C(=O)NC(C)C)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: CC(NC(=O)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1)C
• InChI: InChI=1S/C19H21N3O4/c1-12(2)21-18(24)19(25)22-6-7-26-17-15(11-22)8-14(9-16(17)23)13-4-3-5-20-10-13/h3-5,8-10,12,23H,6-7,11H2,1-2H3,(H,21,24)
• InChIKey: GHKLUHIUFQDPBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxo-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-isopropyl-2-oxoacetamide
• 别名: 2-(9-hydroxy-7-pyridin-3-yl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-isopropyl-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 9.6009
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0286342
• LogD (pH = 7.4): 1.0845174
• Log P: 1.0880389
• 摩尔折射率: 96.0075 cm^3
• 极化性: 38.07415 Å^3
• 极化表面积: 91.76 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: 0.22
• LOG S: -3.29
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 3