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

• ChemBase编号: 448913
• 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)Cc1cc(c(cc1C)C)C
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1cc(C)c(cc1C)C)(O)C)C
• InChI: InChI=1S/C24H34N2O2/c1-17-11-19(3)20(12-18(17)2)14-26-9-10-28-23-8-7-22(13-21(23)15-26)24(4,27)16-25(5)6/h7-8,11-13,27H,9-10,14-16H2,1-6H3
• InChIKey: IWMIKGMQHIBEPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-2-{4-[(2,4,5-trimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-2-{4-[(2,4,5-trimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}propan-2-ol
• 别名: 1-(dimethylamino)-2-[4-(2,4,5-trimethylbenzyl)-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): -0.87619394
• LogD (pH = 7.4): 2.5199635
• Log P: 4.441822
• 摩尔折射率: 117.9745 cm^3
• 极化性: 45.42817 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: 4.56
• LOG S: -3.42
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4