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

• ChemBase编号: 556566
• 分子式: C22H27F3N2O2
• 平均质量: 408.4571896
• 单一同位素质量: 408.20246277
• SMILES: C(c1cc(CN2Cc3cc(C(CN(C)C)(O)C)ccc3OCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1cccc(c1)C(F)(F)F)(O)C)C
• InChI: InChI=1S/C22H27F3N2O2/c1-21(28,15-26(2)3)18-7-8-20-17(12-18)14-27(9-10-29-20)13-16-5-4-6-19(11-16)22(23,24)25/h4-8,11-12,28H,9-10,13-15H2,1-3H3
• InChIKey: FFLFRZMXDFHKMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.937553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2658154
• LogD (pH = 7.4): 2.3316996
• Log P: 3.7794065
• 摩尔折射率: 108.8246 cm^3
• 极化性: 41.058285 Å^3
• 极化表面积: 35.94 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: 4.04
• LOG S: -3.68
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4