2-(3-{[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 479435
• 分子式: C24H24FNO3
• 平均质量: 393.4506632
• 单一同位素质量: 393.17402185
• SMILES: C1(Oc2c(CN(C1)Cc1cc(OCCO)ccc1)cccc2)c1c(F)cccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C24H24FNO3/c25-22-10-3-2-9-21(22)24-17-26(16-19-7-1-4-11-23(19)29-24)15-18-6-5-8-20(14-18)28-13-12-27/h1-11,14,24,27H,12-13,15-17H2
• InChIKey: SPWZSYHGCIAYJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.492521
• LogD (pH = 7.4): 4.0872216
• Log P: 4.389088
• 摩尔折射率: 110.9622 cm^3
• 极化性: 42.971066 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.68
• LOG S: -4.71
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6