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

• ChemBase编号: 598172
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C1)C1CCOCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C1CCOCC1)c1cccnc1
• InChI: InChI=1S/C19H22N2O3/c22-18-11-15(14-2-1-5-20-12-14)10-16-13-21(6-9-24-19(16)18)17-3-7-23-8-4-17/h1-2,5,10-12,17,22H,3-4,6-9,13H2
• InChIKey: AJQUJGPTCBJATR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.61884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84166133
• LogD (pH = 7.4): 0.9569605
• Log P: 1.5304165
• 摩尔折射率: 92.5306 cm^3
• 极化性: 37.152824 Å^3
• 极化表面积: 54.82 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: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.1
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 2