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

• ChemBase编号: 466688
• 分子式: C22H28F2N2O3
• 平均质量: 406.4661264
• 单一同位素质量: 406.20679921
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)OC(F)F)(O)C)C
• InChI: InChI=1S/C22H28F2N2O3/c1-22(27,15-25(2)3)18-6-9-20-17(12-18)14-26(10-11-28-20)13-16-4-7-19(8-5-16)29-21(23)24/h4-9,12,21,27H,10-11,13-15H2,1-3H3
• InChIKey: HSGWPDWVDAJDOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.937553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9501261
• LogD (pH = 7.4): 2.1109352
• Log P: 3.670645
• 摩尔折射率: 109.323 cm^3
• 极化性: 42.024906 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -2.95
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5