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

• ChemBase编号: 528006
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)CCn1cncc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCn1cncc1)c1cccnc1
• InChI: InChI=1S/C19H20N4O2/c24-18-11-16(15-2-1-3-20-12-15)10-17-13-22(8-9-25-19(17)18)6-7-23-5-4-21-14-23/h1-5,10-12,14,24H,6-9,13H2
• InChIKey: WMSPMWBQTWBGOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.605906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22026092
• LogD (pH = 7.4): 1.3541936
• Log P: 1.6183609
• 摩尔折射率: 95.9956 cm^3
• 极化性: 37.99306 Å^3
• 极化表面积: 63.41 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: 1.24
• LOG S: -1.7
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4