7-(5-chloropyridin-2-yl)-4-[(2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 734939
• 分子式: C21H18ClFN2O2
• 平均质量: 384.8312232
• 单一同位素质量: 384.10408373
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)Cc1c(F)cccc1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)Cc1ccccc1F
• InChI: InChI=1S/C21H18ClFN2O2/c22-17-5-6-19(24-11-17)15-9-16-13-25(7-8-27-21(16)20(26)10-15)12-14-3-1-2-4-18(14)23/h1-6,9-11,26H,7-8,12-13H2
• InChIKey: NVEQGLIEKLIIOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-[(2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-(2-fluorobenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.4561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6390717
• LogD (pH = 7.4): 4.5253606
• Log P: 4.568504
• 摩尔折射率: 103.3169 cm^3
• 极化性: 40.934475 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.88
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3