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

• ChemBase编号: 828248
• 分子式: C28H34N2O3
• 平均质量: 446.58116
• 单一同位素质量: 446.25694296
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)OCc1ccccc1)(O)C)C
• InChI: InChI=1S/C28H34N2O3/c1-28(31,21-29(2)3)25-11-14-27-24(17-25)19-30(15-16-32-27)18-22-9-12-26(13-10-22)33-20-23-7-5-4-6-8-23/h4-14,17,31H,15-16,18-21H2,1-3H3
• InChIKey: WQSIZGNYJXZQBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(benzyloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-1-(dimethylamino)propan-2-ol
• IUPAC传统名: 2-(4-{[4-(benzyloxy)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1-(dimethylamino)propan-2-ol
• 别名: 2-{4-[4-(benzyloxy)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): -0.19336
• LogD (pH = 7.4): 2.8954313
• Log P: 4.46836
• 摩尔折射率: 133.9267 cm^3
• 极化性: 52.243576 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.85
• LOG S: -4.15
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7