2-[4-({4-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-ol

• ChemBase编号: 845989
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c12CN(Cc3nc(ccc3)C)CCOc1ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1cccc(n1)C
• InChI: InChI=1S/C23H32N4O2/c1-19-3-2-4-22(24-19)18-27-12-14-29-23-6-5-20(15-21(23)17-27)16-26-9-7-25(8-10-26)11-13-28/h2-6,15,28H,7-14,16-18H2,1H3
• InChIKey: CFPPRYCILMKCLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({4-[(6-methylpyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanol
• 别名: 2-[4-({4-[(6-methyl-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-1-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0329812
• LogD (pH = 7.4): 0.60832745
• Log P: 1.4035034
• 摩尔折射率: 116.505 cm^3
• 极化性: 45.46148 Å^3
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -0.81
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 6