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

• ChemBase编号: 567392
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1ccc(cc1)C(C)C
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)C(C)C)(O)C)C
• InChI: InChI=1S/C24H34N2O2/c1-18(2)20-8-6-19(7-9-20)15-26-12-13-28-23-11-10-22(14-21(23)16-26)24(3,27)17-25(4)5/h6-11,14,18,27H,12-13,15-17H2,1-5H3
• InChIKey: MOZQKHLNAOLISV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-2-(4-{[4-(propan-2-yl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-2-{4-[(4-isopropylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}propan-2-ol
• 别名: 1-(dimethylamino)-2-[4-(4-isopropylbenzyl)-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): -0.82148147
• LogD (pH = 7.4): 2.4445205
• Log P: 4.1465673
• 摩尔折射率: 117.0417 cm^3
• 极化性: 45.58592 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: 4.59
• LOG S: -3.52
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4