4-{[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-2,6-dimethoxyphenol

• ChemBase编号: 549464
• 分子式: C24H24FNO4
• 平均质量: 409.4500632
• 单一同位素质量: 409.16893647
• SMILES: C1(Oc2c(CN(C1)Cc1cc(c(c(c1)OC)O)OC)cccc2)c1c(F)cccc1
• Canonical SMILES: COc1cc(CN2Cc3ccccc3OC(C2)c2ccccc2F)cc(c1O)OC
• InChI: InChI=1S/C24H24FNO4/c1-28-21-11-16(12-22(29-2)24(21)27)13-26-14-17-7-3-6-10-20(17)30-23(15-26)18-8-4-5-9-19(18)25/h3-12,23,27H,13-15H2,1-2H3
• InChIKey: SPBKFGOMNYLDFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-2,6-dimethoxyphenol
• IUPAC传统名: 4-{[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-2,6-dimethoxyphenol
• 别名: 4-{[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.324181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1796527
• LogD (pH = 7.4): 4.487057
• Log P: 4.617954
• 摩尔折射率: 113.114 cm^3
• 极化性: 43.64046 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.59
• LOG S: -4.56
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 3