(2-chloro-6-fluorophenyl)(4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

• ChemBase编号: 652456
• 分子式: C27H23ClFN3O3
• 平均质量: 491.9412232
• 单一同位素质量: 491.14119751
• SMILES: c1(C(c2cc3CN(Cc4ccc(Oc5ncccn5)cc4)CCOc3cc2)O)c(F)cccc1Cl
• Canonical SMILES: Fc1cccc(c1C(c1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)Oc1ncccn1)O)Cl
• InChI: InChI=1S/C27H23ClFN3O3/c28-22-3-1-4-23(29)25(22)26(33)19-7-10-24-20(15-19)17-32(13-14-34-24)16-18-5-8-21(9-6-18)35-27-30-11-2-12-31-27/h1-12,15,26,33H,13-14,16-17H2
• InChIKey: ATLFTFWZLGFBSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-chloro-6-fluorophenyl)(4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol
• IUPAC传统名: (2-chloro-6-fluorophenyl)(4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanol
• 别名: (2-chloro-6-fluorophenyl){4-[4-(2-pyrimidinyloxy)benzyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.172626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.809676
• LogD (pH = 7.4): 5.1805725
• Log P: 5.329119
• 摩尔折射率: 132.6785 cm^3
• 极化性: 50.884083 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.54
• LOG S: -5.26
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 6