4-cyclobutanecarbonyl-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 399168
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)C1CCC1
• InChI: InChI=1S/C19H20N2O3/c22-17-10-15(14-5-2-6-20-11-14)9-16-12-21(7-8-24-18(16)17)19(23)13-3-1-4-13/h2,5-6,9-11,13,22H,1,3-4,7-8,12H2
• InChIKey: IMGZKDQARPQZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutanecarbonyl-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-cyclobutanecarbonyl-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(cyclobutylcarbonyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1032882
• LogD (pH = 7.4): 2.159174
• Log P: 2.1626933
• 摩尔折射率: 90.3265 cm^3
• 极化性: 36.134953 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: 1.56
• LOG S: -2.9
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2