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

• ChemBase编号: 513970
• 分子式: C29H32FN3O3
• 平均质量: 489.5810832
• 单一同位素质量: 489.24277012
• SMILES: N1(C(=O)c2ccc(c3c(F)cccc3)cc2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)c1ccccc1F
• InChI: InChI=1S/C29H32FN3O3/c30-27-4-2-1-3-26(27)23-6-8-24(9-7-23)29(35)33-16-18-36-28-10-5-22(19-25(28)21-33)20-32-13-11-31(12-14-32)15-17-34/h1-10,19,34H,11-18,20-21H2
• InChIKey: LLWCXAXBYCYORT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[4-(2-fluorophenyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({4-[4-(2-fluorophenyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanol
• 别名: 2-[4-({4-[(2'-fluoro-4-biphenylyl)carbonyl]-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): 1.0286366
• LogD (pH = 7.4): 2.7988136
• Log P: 3.5548568
• 摩尔折射率: 140.2743 cm^3
• 极化性: 54.654015 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 4.58
• LOG S: -3.89
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6