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

• ChemBase编号: 487221
• 分子式: C25H25F2NO3
• 平均质量: 425.4677064
• 单一同位素质量: 425.18025011
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(C1)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O)F
• InChI: InChI=1S/C25H25F2NO3/c26-25(27)31-22-9-6-19(7-10-22)16-28-12-13-30-24-11-8-20(15-21(24)17-28)23(29)14-18-4-2-1-3-5-18/h1-11,15,23,25,29H,12-14,16-17H2
• InChIKey: AESQZIKUIALSPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 14.356652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7527544
• LogD (pH = 7.4): 5.1988378
• Log P: 5.384558
• 摩尔折射率: 116.0333 cm^3
• 极化性: 44.46932 Å^3
• 极化表面积: 41.93 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 4.93
• LOG S: -5.22
• 极化表面积: 41.93 Å^2