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

• ChemBase编号: 451277
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C1)C1CCCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C1CCCC1)c1cccnc1
• InChI: InChI=1S/C19H22N2O2/c22-18-11-15(14-4-3-7-20-12-14)10-16-13-21(8-9-23-19(16)18)17-5-1-2-6-17/h3-4,7,10-12,17,22H,1-2,5-6,8-9,13H2
• InChIKey: IWMIATSKPVASTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.625081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42384988
• LogD (pH = 7.4): 2.2305646
• Log P: 2.9069645
• 摩尔折射率: 90.4683 cm^3
• 极化性: 36.484154 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.68
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2