{4-[(3-chloro-5-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase编号: 659297
• 分子式: C17H17ClFNO2
• 平均质量: 321.7737832
• 单一同位素质量: 321.09318469
• SMILES: c12CN(Cc3cc(cc(c3)F)Cl)CCOc1ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C17H17ClFNO2/c18-15-6-13(7-16(19)8-15)9-20-3-4-22-17-2-1-12(11-21)5-14(17)10-20/h1-2,5-8,21H,3-4,9-11H2
• InChIKey: MQQKKCQZASJCDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-chloro-5-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC传统名: {4-[(3-chloro-5-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• 别名: [4-(3-chloro-5-fluorobenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.991461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.551113
• LogD (pH = 7.4): 3.2654934
• Log P: 3.2893164
• 摩尔折射率: 85.5446 cm^3
• 极化性: 32.753197 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.39
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3