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

• ChemBase编号: 346106
• 分子式: C23H27ClFN3O3
• 平均质量: 447.9301832
• 单一同位素质量: 447.17249764
• SMILES: C(=O)(c1c(ccc(c1)Cl)F)N1Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cc(Cl)ccc1F
• InChI: InChI=1S/C23H27ClFN3O3/c24-19-2-3-21(25)20(14-19)23(30)28-10-12-31-22-4-1-17(13-18(22)16-28)15-27-7-5-26(6-8-27)9-11-29/h1-4,13-14,29H,5-12,15-16H2
• InChIKey: NOPCAMVREXCODZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(5-chloro-2-fluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(5-chloro-2-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-(4-{[4-(5-chloro-2-fluorobenzoyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.014544078
• LogD (pH = 7.4): 1.755633
• Log P: 2.511676
• 摩尔折射率: 119.9429 cm^3
• 极化性: 45.617058 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -2.63
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5