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

• ChemBase编号: 730111
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C17H18N2O3/c1-2-16(21)19-6-7-22-17-14(11-19)8-13(9-15(17)20)12-4-3-5-18-10-12/h3-5,8-10,20H,2,6-7,11H2,1H3
• InChIKey: AXPJPXJTTMUDCB-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]propan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 4-propionyl-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5794593
• LogD (pH = 7.4): 1.635345
• Log P: 1.6388642
• 摩尔折射率: 82.9532 cm^3
• 极化性: 33.179924 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.37
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2