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

• ChemBase编号: 585295
• 分子式: C22H20ClFN2O2
• 平均质量: 398.8578032
• 单一同位素质量: 398.11973379
• SMILES: c12cc(C(c3cnccc3)O)ccc2OCCN(C1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CCOc2c(C1)cc(cc2)C(c1cccnc1)O
• InChI: InChI=1S/C22H20ClFN2O2/c23-20-11-19(24)5-3-17(20)13-26-8-9-28-21-6-4-15(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: ZYXPWRNTMLMNDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-chloro-4-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(pyridin-3-yl)methanol
• IUPAC传统名: {4-[(2-chloro-4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}(pyridin-3-yl)methanol
• 别名: [4-(2-chloro-4-fluorobenzyl)-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): 3.1237612
• LogD (pH = 7.4): 3.834759
• Log P: 3.855884
• 摩尔折射率: 107.6705 cm^3
• 极化性: 41.43212 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: 3.4
• LOG S: -4.13
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4