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

• ChemBase编号: 861129
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)CCc1ncccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCc1ccccn1)c1cccnc1
• InChI: InChI=1S/C21H21N3O2/c25-20-13-17(16-4-3-7-22-14-16)12-18-15-24(10-11-26-21(18)20)9-6-19-5-1-2-8-23-19/h1-5,7-8,12-14,25H,6,9-11,15H2
• InChIKey: CTIHSJJGVIWUGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6090355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39940467
• LogD (pH = 7.4): 2.1163094
• Log P: 2.5367193
• 摩尔折射率: 100.688 cm^3
• 极化性: 40.307198 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -0.78
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4