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

• ChemBase编号: 485610
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)OC(C)C)(O)C)C
• InChI: InChI=1S/C24H34N2O3/c1-18(2)29-22-9-6-19(7-10-22)15-26-12-13-28-23-11-8-21(14-20(23)16-26)24(3,27)17-25(4)5/h6-11,14,18,27H,12-13,15-17H2,1-5H3
• InChIKey: SDGMTGXKULAQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-2-(4-{[4-(propan-2-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-2-{4-[(4-isopropoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}propan-2-ol
• 别名: 1-(dimethylamino)-2-[4-(4-isopropoxybenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.145756
• LogD (pH = 7.4): 1.9439052
• Log P: 3.5172696
• 摩尔折射率: 118.4815 cm^3
• 极化性: 46.317417 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: 3.92
• LOG S: -3.17
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5