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

• ChemBase编号: 538336
• 分子式: C21H26F2N2O2
• 平均质量: 376.4401464
• 单一同位素质量: 376.19623452
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1c(cc(cc1)F)F
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1ccc(cc1F)F)(O)C)C
• InChI: InChI=1S/C21H26F2N2O2/c1-21(26,14-24(2)3)17-5-7-20-16(10-17)13-25(8-9-27-20)12-15-4-6-18(22)11-19(15)23/h4-7,10-11,26H,8-9,12-14H2,1-3H3
• InChIKey: CXABZHZSDLCGCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-(dimethylamino)propan-2-ol
• IUPAC传统名: 2-{4-[(2,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-1-(dimethylamino)propan-2-ol
• 别名: 2-[4-(2,4-difluorobenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.523669
• LogD (pH = 7.4): 1.7645711
• Log P: 3.186962
• 摩尔折射率: 103.2837 cm^3
• 极化性: 39.42201 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -2.76
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4