4-[(6-methylpyridin-2-yl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 699455
• 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)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H21N3O2/c1-15-4-2-6-19(23-15)14-24-8-9-26-21-18(13-24)10-17(11-20(21)25)16-5-3-7-22-12-16/h2-7,10-12,25H,8-9,13-14H2,1H3
• InChIKey: QMVLJVMZAWSVAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methylpyridin-2-yl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(6-methylpyridin-2-yl)methyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(6-methylpyridin-2-yl)methyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.602853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7157745
• LogD (pH = 7.4): 2.4077694
• Log P: 2.4310768
• 摩尔折射率: 100.5801 cm^3
• 极化性: 40.30483 Å^3
• 极化表面积: 58.48 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: 1.52
• LOG S: -0.72
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3