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

• ChemBase编号: 617330
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCCc1cnccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCCc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C24H26N2O2/c1-18-6-2-3-9-22(18)20-14-21-17-26(12-13-28-24(21)23(27)15-20)11-5-8-19-7-4-10-25-16-19/h2-4,6-7,9-10,14-16,27H,5,8,11-13,17H2,1H3
• InChIKey: WNVJTSCBCHVGHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.656017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.204766
• LogD (pH = 7.4): 4.084023
• Log P: 4.561848
• 摩尔折射率: 113.0649 cm^3
• 极化性: 44.84622 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -2.94
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5