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

• ChemBase编号: 361874
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1c(cc(cc1)C)C
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1ccc(cc1C)C)(O)C)C
• InChI: InChI=1S/C23H32N2O2/c1-17-6-7-19(18(2)12-17)14-25-10-11-27-22-9-8-21(13-20(22)15-25)23(3,26)16-24(4)5/h6-9,12-13,26H,10-11,14-16H2,1-5H3
• InChIKey: PNMRZXQVMAFTLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-2-{4-[(2,4-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-2-{4-[(2,4-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}propan-2-ol
• 别名: 1-(dimethylamino)-2-[4-(2,4-dimethylbenzyl)-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): -1.2994161
• LogD (pH = 7.4): 2.0708084
• Log P: 3.9284008
• 摩尔折射率: 112.9333 cm^3
• 极化性: 43.662514 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: 4.11
• LOG S: -3.0
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4