2-phenyl-1-{4-[(2,3,6-trifluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}ethan-1-ol

• ChemBase编号: 437528
• 分子式: C24H22F3NO2
• 平均质量: 413.4321896
• 单一同位素质量: 413.16026361
• SMILES: c1(c(c(ccc1F)F)F)CN1Cc2cc(C(Cc3ccccc3)O)ccc2OCC1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1c(F)ccc(c1F)F)Cc1ccccc1
• InChI: InChI=1S/C24H22F3NO2/c25-20-7-8-21(26)24(27)19(20)15-28-10-11-30-23-9-6-17(13-18(23)14-28)22(29)12-16-4-2-1-3-5-16/h1-9,13,22,29H,10-12,14-15H2
• InChIKey: GQFMPLDMKPOPDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-{4-[(2,3,6-trifluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}ethan-1-ol
• IUPAC传统名: 2-phenyl-1-{4-[(2,3,6-trifluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}ethanol
• 别名: 2-phenyl-1-[4-(2,3,6-trifluorobenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.356652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8050556
• LogD (pH = 7.4): 5.0395927
• Log P: 5.0435767
• 摩尔折射率: 110.2104 cm^3
• 极化性: 41.56621 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.93
• LOG S: -5.24
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5