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

• ChemBase编号: 553785
• 分子式: C22H20F2N2O2
• 平均质量: 382.4032064
• 单一同位素质量: 382.14928433
• SMILES: c12cc(C(c3cnccc3)O)ccc2OCCN(Cc2c(ccc(c2)F)F)C1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2)C(c1cccnc1)O)F
• InChI: InChI=1S/C22H20F2N2O2/c23-19-4-5-20(24)17(11-19)13-26-8-9-28-21-6-3-15(10-18(21)14-26)22(27)16-2-1-7-25-12-16/h1-7,10-12,22,27H,8-9,13-14H2
• InChIKey: MROHCLYOPVVYBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.490644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7012658
• LogD (pH = 7.4): 3.3755758
• Log P: 3.3945413
• 摩尔折射率: 103.0821 cm^3
• 极化性: 39.223953 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.92
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4