1-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-2-phenylethan-1-ol

• ChemBase编号: 525879
• 分子式: C27H26FN3O2
• 平均质量: 443.5126432
• 单一同位素质量: 443.20090531
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1Cc2cc(C(Cc3ccccc3)O)ccc2OCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O
• InChI: InChI=1S/C27H26FN3O2/c28-24-9-6-20(7-10-24)27-23(16-29-30-27)18-31-12-13-33-26-11-8-21(15-22(26)17-31)25(32)14-19-4-2-1-3-5-19/h1-11,15-16,25,32H,12-14,17-18H2,(H,29,30)
• InChIKey: SCTBNSAPSCMRSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-2-phenylethan-1-ol
• IUPAC传统名: 1-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-2-phenylethanol
• 别名: 1-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.121933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2962866
• LogD (pH = 7.4): 4.841259
• Log P: 5.0954328
• 摩尔折射率: 128.2292 cm^3
• 极化性: 49.983162 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.65
• LOG S: -5.11
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6