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

• ChemBase编号: 365340
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1c(F)cccc1
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1ccccc1F)(O)C)C
• InChI: InChI=1S/C21H27FN2O2/c1-21(25,15-23(2)3)18-8-9-20-17(12-18)14-24(10-11-26-20)13-16-6-4-5-7-19(16)22/h4-9,12,25H,10-11,13-15H2,1-3H3
• InChIKey: WDKWHFJZLIWNGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-2-{4-[(2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-2-{4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}propan-2-ol
• 别名: 1-(dimethylamino)-2-[4-(2-fluorobenzyl)-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): -1.1636617
• LogD (pH = 7.4): 1.5761715
• Log P: 3.04426
• 摩尔折射率: 103.0673 cm^3
• 极化性: 39.750717 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: 3.3
• LOG S: -2.39
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4