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

• ChemBase编号: 456029
• 分子式: C24H23F2NO2
• 平均质量: 395.4417264
• 单一同位素质量: 395.16968542
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(C1)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(CN2CCOc3c(C2)cc(cc3)C(Cc2ccccc2)O)cc(c1)F
• InChI: InChI=1S/C24H23F2NO2/c25-21-10-18(11-22(26)14-21)15-27-8-9-29-24-7-6-19(13-20(24)16-27)23(28)12-17-4-2-1-3-5-17/h1-7,10-11,13-14,23,28H,8-9,12,15-16H2
• InChIKey: OPYYGOGXXGZZKL-UHFFFAOYSA-N

名称和登记号

名称

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

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): 4.1031604
• LogD (pH = 7.4): 4.8728995
• Log P: 4.900875
• 摩尔折射率: 109.994 cm^3
• 极化性: 41.872364 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.85
• LOG S: -5.2
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5