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

• ChemBase编号: 535368
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)CN2CCCCC2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)CN1CCCCC1
• InChI: InChI=1S/C21H25N3O3/c25-19-12-17(16-5-4-6-22-13-16)11-18-14-24(9-10-27-21(18)19)20(26)15-23-7-2-1-3-8-23/h4-6,11-13,25H,1-3,7-10,14-15H2
• InChIKey: KCLPUPWDIWQKSW-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-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(piperidin-1-yl)ethanone
• 别名: 4-(piperidin-1-ylacetyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.605038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40375575
• LogD (pH = 7.4): 1.3022413
• Log P: 1.680193
• 摩尔折射率: 103.8973 cm^3
• 极化性: 41.3473 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 1.93
• LOG S: -3.53
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3